7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;7-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane

C67H73ClN10O7 — CID 158606974

About 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;7-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane

7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;7-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane (PubChem CID 158606974) has the molecular formula C67H73ClN10O7 and a molecular weight of 1165.84 g/mol. Its IUPAC name is 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;7-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane.

Molecular Properties

• Compound Name: 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;7-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane
• PubChem CID: 158606974
• Molecular Formula: C67H73ClN10O7
• Molecular Weight: 1165.84 g/mol
• Exact Mass: 1164.54
• IUPAC Name: 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;7-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane
• SMILES: C.COc1ccc(CNc2ccc3ccc(CC[C@H]4C[C@@H](n5ccc6c(=O)[nH]cnc65)[C@@H]5OC(C)(C)O[C@H]45)cc3n2)cc1.COc1ccc(CNc2ccc3ccc(CC[C@H]4C[C@@H](n5ccc6c(Cl)ncnc65)[C@@H]5OC(C)(C)O[C@H]45)cc3n2)cc1
• InChI: InChI=1S/C33H34ClN5O3.C33H35N5O4.CH4/c1-33(2)41-29-23(17-27(30(29)42-33)39-15-14-25-31(34)36-19-37-32(25)39)9-5-20-4-8-22-10-13-28(38-26(22)16-20)35-18-21-6-11-24(40-3)12-7-21;1-33(2)41-29-23(17-27(30(29)42-33)38-15-14-25-31(38)35-19-36-32(25)39)9-5-20-4-8-22-10-13-28(37-26(22)16-20)34-18-21-6-11-24(40-3)12-7-21;/h4,6-8,10-16,19,23,27,29-30H,5,9,17-18H2,1-3H3,(H,35,38);4,6-8,10-16,19,23,27,29-30H,5,9,17-18H2,1-3H3,(H,34,37)(H,35,36,39);1H4/t2*23-,27+,29+,30-;/m00./s1
• InChIKey: HWIRZLDGOIIXHY-ITINNMEMSA-N
• XLogP: 13.21
• TPSA: 186.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.84
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;7-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane?

The IUPAC name of 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;7-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane (CID 158606974) is 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;7-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane.

What is the SMILES notation for 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;7-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane?

The canonical SMILES for 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;7-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane is C.COc1ccc(CNc2ccc3ccc(CC[C@H]4C[C@@H](n5ccc6c(=O)[nH]cnc65)[C@@H]5OC(C)(C)O[C@H]45)cc3n2)cc1.COc1ccc(CNc2ccc3ccc(CC[C@H]4C[C@@H](n5ccc6c(Cl)ncnc65)[C@@H]5OC(C)(C)O[C@H]45)cc3n2)cc1.

What is the InChIKey of 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;7-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane?

The InChIKey is HWIRZLDGOIIXHY-ITINNMEMSA-N. The full InChI is InChI=1S/C33H34ClN5O3.C33H35N5O4.CH4/c1-33(2)41-29-23(17-27(30(29)42-33)39-15-14-25-31(34)36-19-37-32(25)39)9-5-20-4-8-22-10-13-28(38-26(22)16-20)35-18-21-6-11-24(40-3)12-7-21;1-33(2)41-29-23(17-27(30(29)42-33)38-15-14-25-31(38)35-19-36-32(25)39)9-5-20-4-8-22-10-13-28(37-26(22)16-20)34-18-21-6-11-24(40-3)12-7-21;/h4,6-8,10-16,19,23,27,29-30H,5,9,17-18H2,1-3H3,(H,35,38);4,6-8,10-16,19,23,27,29-30H,5,9,17-18H2,1-3H3,(H,34,37)(H,35,36,39);1H4/t2*23-,27+,29+,30-;/m00./s1.

What are the key properties of 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;7-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane?

7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;7-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane has a molecular weight of 1165.84 g/mol, XLogP of 13.21, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(3aS,4R,6S,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;7-[(3aS,4R,6S,6aR)-6-[2-[2-[(4-methoxyphenyl)methylamino]quinolin-7-yl]ethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methane is sourced from PubChem (CID 158606974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).