[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methanol;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamic acid;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]cyanamide;N'-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]methanediamine;methyl N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamate

C111H151F10N27O15 — CID 163863653

About [[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methanol;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamic acid;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]cyanamide;N'-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]methanediamine;methyl N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamate

[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methanol;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamic acid;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]cyanamide;N'-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]methanediamine;methyl N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamate (PubChem CID 163863653) has the molecular formula C111H151F10N27O15 and a molecular weight of 2293.58 g/mol. Its IUPAC name is [[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methanol;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamic acid;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]cyanamide;N'-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]methanediamine;methyl N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamate.

Molecular Properties

• Compound Name: [[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methanol;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamic acid;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]cyanamide;N'-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]methanediamine;methyl N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamate
• PubChem CID: 163863653
• Molecular Formula: C111H151F10N27O15
• Molecular Weight: 2293.58 g/mol
• Exact Mass: 2292.17
• IUPAC Name: [[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methanol;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamic acid;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]cyanamide;N'-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]methanediamine;methyl N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamate
• SMILES: COC(=O)Nc1nc(N2CCC(F)(F)CC2)nc2cc(OCCCN3CCCC3)c(OC)cc12.COc1cc2c(NC#N)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC(=O)O)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NCN)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NCO)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C23H31F2N5O4.C22H32F2N6O2.C22H28F2N6O2.C22H29F2N5O4.C22H31F2N5O3/c1-32-18-14-16-17(15-19(18)34-13-5-10-29-8-3-4-9-29)26-21(27-20(16)28-22(31)33-2)30-11-6-23(24,25)7-12-30;2*1-31-18-13-16-17(14-19(18)32-12-4-9-29-7-2-3-8-29)27-21(28-20(16)26-15-25)30-10-5-22(23,24)6-11-30;1-32-17-13-15-16(14-18(17)33-12-4-9-28-7-2-3-8-28)25-20(26-19(15)27-21(30)31)29-10-5-22(23,24)6-11-29;1-31-18-13-16-17(14-19(18)32-12-4-9-28-7-2-3-8-28)26-21(27-20(16)25-15-30)29-10-5-22(23,24)6-11-29/h14-15H,3-13H2,1-2H3,(H,26,27,28,31);13-14H,2-12,15,25H2,1H3,(H,26,27,28);13-14H,2-12H2,1H3,(H,26,27,28);13-14H,2-12H2,1H3,(H,30,31)(H,25,26,27);13-14,30H,2-12,15H2,1H3,(H,25,26,27)
• InChIKey: PESRZGLQICTFNN-UHFFFAOYSA-N
• XLogP: 17.54
• TPSA: 447.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 42
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2293.58
LogP ≤ 5	17.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methanol;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamic acid;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]cyanamide;N'-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]methanediamine;methyl N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamate?

The IUPAC name of [[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methanol;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamic acid;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]cyanamide;N'-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]methanediamine;methyl N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamate (CID 163863653) is [[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methanol;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamic acid;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]cyanamide;N'-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]methanediamine;methyl N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamate.

What is the SMILES notation for [[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methanol;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamic acid;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]cyanamide;N'-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]methanediamine;methyl N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamate?

The canonical SMILES for [[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methanol;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamic acid;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]cyanamide;N'-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]methanediamine;methyl N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamate is COC(=O)Nc1nc(N2CCC(F)(F)CC2)nc2cc(OCCCN3CCCC3)c(OC)cc12.COc1cc2c(NC#N)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC(=O)O)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NCN)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NCO)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.

What is the InChIKey of [[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methanol;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamic acid;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]cyanamide;N'-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]methanediamine;methyl N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamate?

The InChIKey is PESRZGLQICTFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N5O4.C22H32F2N6O2.C22H28F2N6O2.C22H29F2N5O4.C22H31F2N5O3/c1-32-18-14-16-17(15-19(18)34-13-5-10-29-8-3-4-9-29)26-21(27-20(16)28-22(31)33-2)30-11-6-23(24,25)7-12-30;2*1-31-18-13-16-17(14-19(18)32-12-4-9-29-7-2-3-8-29)27-21(28-20(16)26-15-25)30-10-5-22(23,24)6-11-30;1-32-17-13-15-16(14-18(17)33-12-4-9-28-7-2-3-8-28)25-20(26-19(15)27-21(30)31)29-10-5-22(23,24)6-11-29;1-31-18-13-16-17(14-19(18)32-12-4-9-28-7-2-3-8-28)26-21(27-20(16)25-15-30)29-10-5-22(23,24)6-11-29/h14-15H,3-13H2,1-2H3,(H,26,27,28,31);13-14H,2-12,15,25H2,1H3,(H,26,27,28);13-14H,2-12H2,1H3,(H,26,27,28);13-14H,2-12H2,1H3,(H,30,31)(H,25,26,27);13-14,30H,2-12,15H2,1H3,(H,25,26,27).

What are the key properties of [[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methanol;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamic acid;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]cyanamide;N'-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]methanediamine;methyl N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamate?

[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methanol;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamic acid;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]cyanamide;N'-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]methanediamine;methyl N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamate has a molecular weight of 2293.58 g/mol, XLogP of 17.54, 42 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methanol;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamic acid;[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]cyanamide;N'-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]methanediamine;methyl N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]carbamate is sourced from PubChem (CID 163863653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).