3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;[4-(3-bromo-4-methylanilino)-7-(hydroxymethyl)quinazolin-6-yl]methanol;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;10,13-dimethyl-17-[2-(7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane;[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone

C117H142BrN21O8S — CID 157497672

About 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;[4-(3-bromo-4-methylanilino)-7-(hydroxymethyl)quinazolin-6-yl]methanol;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;10,13-dimethyl-17-[2-(7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane;[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone

3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;[4-(3-bromo-4-methylanilino)-7-(hydroxymethyl)quinazolin-6-yl]methanol;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;10,13-dimethyl-17-[2-(7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane;[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 157497672) has the molecular formula C117H142BrN21O8S and a molecular weight of 2082.53 g/mol. Its IUPAC name is 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;[4-(3-bromo-4-methylanilino)-7-(hydroxymethyl)quinazolin-6-yl]methanol;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;10,13-dimethyl-17-[2-(7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane;[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;[4-(3-bromo-4-methylanilino)-7-(hydroxymethyl)quinazolin-6-yl]methanol;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;10,13-dimethyl-17-[2-(7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane;[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone
• PubChem CID: 157497672
• Molecular Formula: C117H142BrN21O8S
• Molecular Weight: 2082.53 g/mol
• Exact Mass: 2080.03
• IUPAC Name: 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;[4-(3-bromo-4-methylanilino)-7-(hydroxymethyl)quinazolin-6-yl]methanol;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;10,13-dimethyl-17-[2-(7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane;[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone
• SMILES: C.CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1.CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)Cn3cnc4c(=S)cc[nH]c43)CCC12.CC1CCN(C)CC1N(C)c1ncnc2[nH]ccc12.COc1cc2ncnc(Nc3ccc(C)cc3)c2cc1OC.C[C@@H]1CCN(C(=O)N2CCCC2)C[C@@H]1N(C)c1ncnc2[nH]ccc12.Cc1ccc(Nc2ncnc3cc(CO)c(CO)cc23)cc1Br
• InChI: InChI=1S/C27H33N3O2S.C23H25NO.C18H26N6O.C17H16BrN3O2.C17H17N3O2.C14H21N5.CH4/c1-26-10-7-17(31)13-16(26)3-4-18-19-5-6-21(27(19,2)11-8-20(18)26)22(32)14-30-15-29-24-23(33)9-12-28-25(24)30;1-18(2)24(17-19-8-4-3-5-9-19)15-14-23(25)22-13-12-20-10-6-7-11-21(20)16-22;1-13-6-10-24(18(25)23-8-3-4-9-23)11-15(13)22(2)17-14-5-7-19-16(14)20-12-21-17;1-10-2-3-13(6-15(10)18)21-17-14-4-11(7-22)12(8-23)5-16(14)19-9-20-17;1-11-4-6-12(7-5-11)20-17-13-8-15(21-2)16(22-3)9-14(13)18-10-19-17;1-10-5-7-18(2)8-12(10)19(3)14-11-4-6-15-13(11)16-9-17-14;/h9,12-13,15,18-21H,3-8,10-11,14H2,1-2H3,(H,28,33);3-13,16,18H,14-15,17H2,1-2H3;5,7,12-13,15H,3-4,6,8-11H2,1-2H3,(H,19,20,21);2-6,9,22-23H,7-8H2,1H3,(H,19,20,21);4-10H,1-3H3,(H,18,19,20);4,6,9-10,12H,5,7-8H2,1-3H3,(H,15,16,17);1H4/t;;13-,15+;;;;/m..1..../s1
• InChIKey: BYAHJQFRVBACNN-FMBXARLISA-N
• XLogP: 22.95
• TPSA: 339.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2082.53
LogP ≤ 5	22.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;[4-(3-bromo-4-methylanilino)-7-(hydroxymethyl)quinazolin-6-yl]methanol;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;10,13-dimethyl-17-[2-(7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane;[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone?

The IUPAC name of 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;[4-(3-bromo-4-methylanilino)-7-(hydroxymethyl)quinazolin-6-yl]methanol;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;10,13-dimethyl-17-[2-(7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane;[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone (CID 157497672) is 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;[4-(3-bromo-4-methylanilino)-7-(hydroxymethyl)quinazolin-6-yl]methanol;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;10,13-dimethyl-17-[2-(7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane;[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;[4-(3-bromo-4-methylanilino)-7-(hydroxymethyl)quinazolin-6-yl]methanol;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;10,13-dimethyl-17-[2-(7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane;[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;[4-(3-bromo-4-methylanilino)-7-(hydroxymethyl)quinazolin-6-yl]methanol;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;10,13-dimethyl-17-[2-(7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane;[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone is C.CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1.CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)Cn3cnc4c(=S)cc[nH]c43)CCC12.CC1CCN(C)CC1N(C)c1ncnc2[nH]ccc12.COc1cc2ncnc(Nc3ccc(C)cc3)c2cc1OC.C[C@@H]1CCN(C(=O)N2CCCC2)C[C@@H]1N(C)c1ncnc2[nH]ccc12.Cc1ccc(Nc2ncnc3cc(CO)c(CO)cc23)cc1Br.

What is the InChIKey of 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;[4-(3-bromo-4-methylanilino)-7-(hydroxymethyl)quinazolin-6-yl]methanol;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;10,13-dimethyl-17-[2-(7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane;[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone?

The InChIKey is BYAHJQFRVBACNN-FMBXARLISA-N. The full InChI is InChI=1S/C27H33N3O2S.C23H25NO.C18H26N6O.C17H16BrN3O2.C17H17N3O2.C14H21N5.CH4/c1-26-10-7-17(31)13-16(26)3-4-18-19-5-6-21(27(19,2)11-8-20(18)26)22(32)14-30-15-29-24-23(33)9-12-28-25(24)30;1-18(2)24(17-19-8-4-3-5-9-19)15-14-23(25)22-13-12-20-10-6-7-11-21(20)16-22;1-13-6-10-24(18(25)23-8-3-4-9-23)11-15(13)22(2)17-14-5-7-19-16(14)20-12-21-17;1-10-2-3-13(6-15(10)18)21-17-14-4-11(7-22)12(8-23)5-16(14)19-9-20-17;1-11-4-6-12(7-5-11)20-17-13-8-15(21-2)16(22-3)9-14(13)18-10-19-17;1-10-5-7-18(2)8-12(10)19(3)14-11-4-6-15-13(11)16-9-17-14;/h9,12-13,15,18-21H,3-8,10-11,14H2,1-2H3,(H,28,33);3-13,16,18H,14-15,17H2,1-2H3;5,7,12-13,15H,3-4,6,8-11H2,1-2H3,(H,19,20,21);2-6,9,22-23H,7-8H2,1H3,(H,19,20,21);4-10H,1-3H3,(H,18,19,20);4,6,9-10,12H,5,7-8H2,1-3H3,(H,15,16,17);1H4/t;;13-,15+;;;;/m..1..../s1.

What are the key properties of 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;[4-(3-bromo-4-methylanilino)-7-(hydroxymethyl)quinazolin-6-yl]methanol;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;10,13-dimethyl-17-[2-(7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane;[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone?

3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;[4-(3-bromo-4-methylanilino)-7-(hydroxymethyl)quinazolin-6-yl]methanol;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;10,13-dimethyl-17-[2-(7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane;[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 2082.53 g/mol, XLogP of 22.95, 22 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;[4-(3-bromo-4-methylanilino)-7-(hydroxymethyl)quinazolin-6-yl]methanol;6,7-dimethoxy-N-(4-methylphenyl)quinazolin-4-amine;N-(1,4-dimethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;10,13-dimethyl-17-[2-(7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-yl)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane;[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 157497672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).