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-bromo-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;methane

C52H57BrClN7O4 — CID 158940203

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-bromo-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;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-bromo-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;methane (PubChem CID 158940203) has the molecular formula C52H57BrClN7O4 and a molecular weight of 959.43 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-bromo-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;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-bromo-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;methane
• PubChem CID: 158940203
• Molecular Formula: C52H57BrClN7O4
• Molecular Weight: 959.43 g/mol
• Exact Mass: 957.33
• 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-bromo-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;methane
• SMILES: C.C.COc1ccc(CNc2ccc3ccc(Br)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.C17H15BrN2O.2CH4/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;1-21-15-7-2-12(3-8-15)11-19-17-9-5-13-4-6-14(18)10-16(13)20-17;;/h4,6-8,10-16,19,23,27,29-30H,5,9,17-18H2,1-3H3,(H,35,38);2-10H,11H2,1H3,(H,19,20);2*1H4/t23-,27+,29+,30-;;;/m0.../s1
• InChIKey: JKDNTHCJAGBUFA-FJLDXAFKSA-N
• XLogP: 12.86
• TPSA: 117.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.43
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-bromo-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;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-bromo-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;methane (CID 158940203) 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-bromo-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;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-bromo-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;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-bromo-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;methane is C.C.COc1ccc(CNc2ccc3ccc(Br)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-bromo-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;methane?

The InChIKey is JKDNTHCJAGBUFA-FJLDXAFKSA-N. The full InChI is InChI=1S/C33H34ClN5O3.C17H15BrN2O.2CH4/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;1-21-15-7-2-12(3-8-15)11-19-17-9-5-13-4-6-14(18)10-16(13)20-17;;/h4,6-8,10-16,19,23,27,29-30H,5,9,17-18H2,1-3H3,(H,35,38);2-10H,11H2,1H3,(H,19,20);2*1H4/t23-,27+,29+,30-;;;/m0.../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-bromo-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;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-bromo-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;methane has a molecular weight of 959.43 g/mol, XLogP of 12.86, 12 rotatable bonds, 2 hydrogen bond donors, and 11 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-bromo-N-[(4-methoxyphenyl)methyl]quinolin-2-amine;methane is sourced from PubChem (CID 158940203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).