N-benzyl-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;6-methoxy-N-(oxetan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]cyanamide;6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(trifluoromethyl)quinazolin-4-amine

C118H141F5N26O8S — CID 163495557

About N-benzyl-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;6-methoxy-N-(oxetan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]cyanamide;6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(trifluoromethyl)quinazolin-4-amine

N-benzyl-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;6-methoxy-N-(oxetan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]cyanamide;6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(trifluoromethyl)quinazolin-4-amine (PubChem CID 163495557) has the molecular formula C118H141F5N26O8S and a molecular weight of 2178.66 g/mol. Its IUPAC name is N-benzyl-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;6-methoxy-N-(oxetan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]cyanamide;6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

• Compound Name: N-benzyl-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;6-methoxy-N-(oxetan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]cyanamide;6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(trifluoromethyl)quinazolin-4-amine
• PubChem CID: 163495557
• Molecular Formula: C118H141F5N26O8S
• Molecular Weight: 2178.66 g/mol
• Exact Mass: 2177.11
• IUPAC Name: N-benzyl-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;6-methoxy-N-(oxetan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]cyanamide;6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(trifluoromethyl)quinazolin-4-amine
• SMILES: COc1cc2c(NC#N)nc(N3CCCC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC(F)(F)F)nc(N3CCCC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3COC3)nc(N3CCCC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NCc3ccccc3)nc(N3CCCC3)nc2cc1C#CCN1CCCC1
• InChI: InChI=1S/C27H31N5O.C26H33F2N5O3S.C23H29N5O2.C21H24F3N5O.C21H24N6O/c1-33-25-19-23-24(18-22(25)12-9-15-31-13-5-6-14-31)29-27(32-16-7-8-17-32)30-26(23)28-20-21-10-3-2-4-11-21;1-36-23-18-21-22(17-19(23)5-4-12-32-10-2-3-11-32)30-25(33-13-8-26(27,28)9-14-33)31-24(21)29-20-6-15-37(34,35)16-7-20;1-29-21-14-19-20(13-17(21)7-6-10-27-8-2-3-9-27)25-23(28-11-4-5-12-28)26-22(19)24-18-15-30-16-18;1-30-18-14-16-17(13-15(18)7-6-10-28-8-2-3-9-28)25-20(29-11-4-5-12-29)26-19(16)27-21(22,23)24;1-28-19-14-17-18(13-16(19)7-6-10-26-8-2-3-9-26)24-21(25-20(17)23-15-22)27-11-4-5-12-27/h2-4,10-11,18-19H,5-8,13-17,20H2,1H3,(H,28,29,30);17-18,20H,2-3,6-16H2,1H3,(H,29,30,31);13-14,18H,2-5,8-12,15-16H2,1H3,(H,24,25,26);13-14H,2-5,8-12H2,1H3,(H,25,26,27);13-14H,2-5,8-12H2,1H3,(H,23,24,25)
• InChIKey: CQJLKCMUBIOCFQ-UHFFFAOYSA-N
• XLogP: 16.30
• TPSA: 334.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 24
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2178.66
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;6-methoxy-N-(oxetan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]cyanamide;6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(trifluoromethyl)quinazolin-4-amine?

The IUPAC name of N-benzyl-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;6-methoxy-N-(oxetan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]cyanamide;6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(trifluoromethyl)quinazolin-4-amine (CID 163495557) is N-benzyl-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;6-methoxy-N-(oxetan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]cyanamide;6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(trifluoromethyl)quinazolin-4-amine.

What is the SMILES notation for N-benzyl-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;6-methoxy-N-(oxetan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]cyanamide;6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(trifluoromethyl)quinazolin-4-amine?

The canonical SMILES for N-benzyl-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;6-methoxy-N-(oxetan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]cyanamide;6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(trifluoromethyl)quinazolin-4-amine is COc1cc2c(NC#N)nc(N3CCCC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC(F)(F)F)nc(N3CCCC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3COC3)nc(N3CCCC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NCc3ccccc3)nc(N3CCCC3)nc2cc1C#CCN1CCCC1.

What is the InChIKey of N-benzyl-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;6-methoxy-N-(oxetan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]cyanamide;6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(trifluoromethyl)quinazolin-4-amine?

The InChIKey is CQJLKCMUBIOCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O.C26H33F2N5O3S.C23H29N5O2.C21H24F3N5O.C21H24N6O/c1-33-25-19-23-24(18-22(25)12-9-15-31-13-5-6-14-31)29-27(32-16-7-8-17-32)30-26(23)28-20-21-10-3-2-4-11-21;1-36-23-18-21-22(17-19(23)5-4-12-32-10-2-3-11-32)30-25(33-13-8-26(27,28)9-14-33)31-24(21)29-20-6-15-37(34,35)16-7-20;1-29-21-14-19-20(13-17(21)7-6-10-27-8-2-3-9-27)25-23(28-11-4-5-12-28)26-22(19)24-18-15-30-16-18;1-30-18-14-16-17(13-15(18)7-6-10-28-8-2-3-9-28)25-20(29-11-4-5-12-29)26-19(16)27-21(22,23)24;1-28-19-14-17-18(13-16(19)7-6-10-26-8-2-3-9-26)24-21(25-20(17)23-15-22)27-11-4-5-12-27/h2-4,10-11,18-19H,5-8,13-17,20H2,1H3,(H,28,29,30);17-18,20H,2-3,6-16H2,1H3,(H,29,30,31);13-14,18H,2-5,8-12,15-16H2,1H3,(H,24,25,26);13-14H,2-5,8-12H2,1H3,(H,25,26,27);13-14H,2-5,8-12H2,1H3,(H,23,24,25).

What are the key properties of N-benzyl-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;6-methoxy-N-(oxetan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]cyanamide;6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(trifluoromethyl)quinazolin-4-amine?

N-benzyl-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;6-methoxy-N-(oxetan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]cyanamide;6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 2178.66 g/mol, XLogP of 16.30, 24 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;6-methoxy-N-(oxetan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]cyanamide;6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-N-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 163495557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).