(1S)-1-cyclobutyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;(1S)-1-cyclopropyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(2S)-2-(4-methoxycyclohexyl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

C136H203F10N27O11S — CID 163791604

About (1S)-1-cyclobutyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;(1S)-1-cyclopropyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(2S)-2-(4-methoxycyclohexyl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

(1S)-1-cyclobutyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;(1S)-1-cyclopropyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(2S)-2-(4-methoxycyclohexyl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 163791604) has the molecular formula C136H203F10N27O11S and a molecular weight of 2614.34 g/mol. Its IUPAC name is (1S)-1-cyclobutyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;(1S)-1-cyclopropyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(2S)-2-(4-methoxycyclohexyl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

• Compound Name: (1S)-1-cyclobutyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;(1S)-1-cyclopropyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(2S)-2-(4-methoxycyclohexyl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
• PubChem CID: 163791604
• Molecular Formula: C136H203F10N27O11S
• Molecular Weight: 2614.34 g/mol
• Exact Mass: 2612.57
• IUPAC Name: (1S)-1-cyclobutyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;(1S)-1-cyclopropyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(2S)-2-(4-methoxycyclohexyl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
• SMILES: COc1cc2c(NCC(C)C)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NCSC(C)C)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC[C@@H](C)C3CCC(OC)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(N[C@H](C3CC3)N(C)C)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(N[C@H](C3CCC3)N(C)C)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C31H47F2N5O3.C28H42F2N6O2.C27H40F2N6O2.C25H37F2N5O2S.C25H37F2N5O2/c1-22(23-7-9-24(39-2)10-8-23)21-34-29-25-19-27(40-3)28(41-18-6-15-37-13-4-5-14-37)20-26(25)35-30(36-29)38-16-11-31(32,33)12-17-38;1-34(2)26(20-8-6-9-20)32-25-21-18-23(37-3)24(38-17-7-14-35-12-4-5-13-35)19-22(21)31-27(33-25)36-15-10-28(29,30)11-16-36;1-33(2)25(19-7-8-19)31-24-20-17-22(36-3)23(37-16-6-13-34-11-4-5-12-34)18-21(20)30-26(32-24)35-14-9-27(28,29)10-15-35;1-18(2)35-17-28-23-19-15-21(33-3)22(34-14-6-11-31-9-4-5-10-31)16-20(19)29-24(30-23)32-12-7-25(26,27)8-13-32;1-18(2)17-28-23-19-15-21(33-3)22(34-14-6-11-31-9-4-5-10-31)16-20(19)29-24(30-23)32-12-7-25(26,27)8-13-32/h19-20,22-24H,4-18,21H2,1-3H3,(H,34,35,36);18-20,26H,4-17H2,1-3H3,(H,31,32,33);17-19,25H,4-16H2,1-3H3,(H,30,31,32);15-16,18H,4-14,17H2,1-3H3,(H,28,29,30);15-16,18H,4-14,17H2,1-3H3,(H,28,29,30)/t22-,23?,24?;26-;25-;;/m100../s1
• InChIKey: MXGNTZQQLYYEPD-PHGDCRDTSA-N
• XLogP: 25.33
• TPSA: 329.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 39
• Rotatable Bonds: 55
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2614.34
LogP ≤ 5	25.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-cyclobutyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;(1S)-1-cyclopropyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(2S)-2-(4-methoxycyclohexyl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The IUPAC name of (1S)-1-cyclobutyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;(1S)-1-cyclopropyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(2S)-2-(4-methoxycyclohexyl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (CID 163791604) is (1S)-1-cyclobutyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;(1S)-1-cyclopropyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(2S)-2-(4-methoxycyclohexyl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

What is the SMILES notation for (1S)-1-cyclobutyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;(1S)-1-cyclopropyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(2S)-2-(4-methoxycyclohexyl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The canonical SMILES for (1S)-1-cyclobutyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;(1S)-1-cyclopropyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(2S)-2-(4-methoxycyclohexyl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2c(NCC(C)C)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NCSC(C)C)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC[C@@H](C)C3CCC(OC)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(N[C@H](C3CC3)N(C)C)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(N[C@H](C3CCC3)N(C)C)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.

What is the InChIKey of (1S)-1-cyclobutyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;(1S)-1-cyclopropyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(2S)-2-(4-methoxycyclohexyl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The InChIKey is MXGNTZQQLYYEPD-PHGDCRDTSA-N. The full InChI is InChI=1S/C31H47F2N5O3.C28H42F2N6O2.C27H40F2N6O2.C25H37F2N5O2S.C25H37F2N5O2/c1-22(23-7-9-24(39-2)10-8-23)21-34-29-25-19-27(40-3)28(41-18-6-15-37-13-4-5-14-37)20-26(25)35-30(36-29)38-16-11-31(32,33)12-17-38;1-34(2)26(20-8-6-9-20)32-25-21-18-23(37-3)24(38-17-7-14-35-12-4-5-13-35)19-22(21)31-27(33-25)36-15-10-28(29,30)11-16-36;1-33(2)25(19-7-8-19)31-24-20-17-22(36-3)23(37-16-6-13-34-11-4-5-12-34)18-21(20)30-26(32-24)35-14-9-27(28,29)10-15-35;1-18(2)35-17-28-23-19-15-21(33-3)22(34-14-6-11-31-9-4-5-10-31)16-20(19)29-24(30-23)32-12-7-25(26,27)8-13-32;1-18(2)17-28-23-19-15-21(33-3)22(34-14-6-11-31-9-4-5-10-31)16-20(19)29-24(30-23)32-12-7-25(26,27)8-13-32/h19-20,22-24H,4-18,21H2,1-3H3,(H,34,35,36);18-20,26H,4-17H2,1-3H3,(H,31,32,33);17-19,25H,4-16H2,1-3H3,(H,30,31,32);15-16,18H,4-14,17H2,1-3H3,(H,28,29,30);15-16,18H,4-14,17H2,1-3H3,(H,28,29,30)/t22-,23?,24?;26-;25-;;/m100../s1.

What are the key properties of (1S)-1-cyclobutyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;(1S)-1-cyclopropyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(2S)-2-(4-methoxycyclohexyl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

(1S)-1-cyclobutyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;(1S)-1-cyclopropyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(2S)-2-(4-methoxycyclohexyl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 2614.34 g/mol, XLogP of 25.33, 55 rotatable bonds, 5 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-cyclobutyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;(1S)-1-cyclopropyl-N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]-N',N'-dimethylmethanediamine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(2S)-2-(4-methoxycyclohexyl)propyl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(2-methylpropyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(propan-2-ylsulfanylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 163791604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).