7-[2-[(3aR,6R,6aS)-6-[4-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine

C43H43ClFN5O4 — CID 167608903

About 7-[2-[(3aR,6R,6aS)-6-[4-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine

7-[2-[(3aR,6R,6aS)-6-[4-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine (PubChem CID 167608903) has the molecular formula C43H43ClFN5O4 and a molecular weight of 748.30 g/mol. Its IUPAC name is 7-[2-[(3aR,6R,6aS)-6-[4-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine.

Molecular Properties

• Compound Name: 7-[2-[(3aR,6R,6aS)-6-[4-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine
• PubChem CID: 167608903
• Molecular Formula: C43H43ClFN5O4
• Molecular Weight: 748.30 g/mol
• Exact Mass: 747.30
• IUPAC Name: 7-[2-[(3aR,6R,6aS)-6-[4-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine
• SMILES: COc1ccc(CCc2ncnc3c2ccn3[C@@H]2C(C)=C(CCc3cc(F)c4cc(Cl)c(NCc5ccc(OC)cc5)nc4c3)[C@H]3OC(C)(C)O[C@H]32)cc1
• InChI: InChI=1S/C43H43ClFN5O4/c1-25-31(16-10-28-20-35(45)33-22-34(44)41(49-37(33)21-28)46-23-27-8-14-30(52-5)15-9-27)39-40(54-43(2,3)53-39)38(25)50-19-18-32-36(47-24-48-42(32)50)17-11-26-6-12-29(51-4)13-7-26/h6-9,12-15,18-22,24,38-40H,10-11,16-17,23H2,1-5H3,(H,46,49)/t38-,39-,40+/m1/s1
• InChIKey: KTMQCBMITJGSNR-VQUMTSNNSA-N
• XLogP: 9.21
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.30
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3aR,6R,6aS)-6-[4-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine?

The IUPAC name of 7-[2-[(3aR,6R,6aS)-6-[4-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine (CID 167608903) is 7-[2-[(3aR,6R,6aS)-6-[4-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine.

What is the SMILES notation for 7-[2-[(3aR,6R,6aS)-6-[4-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine?

The canonical SMILES for 7-[2-[(3aR,6R,6aS)-6-[4-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine is COc1ccc(CCc2ncnc3c2ccn3[C@@H]2C(C)=C(CCc3cc(F)c4cc(Cl)c(NCc5ccc(OC)cc5)nc4c3)[C@H]3OC(C)(C)O[C@H]32)cc1.

What is the InChIKey of 7-[2-[(3aR,6R,6aS)-6-[4-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine?

The InChIKey is KTMQCBMITJGSNR-VQUMTSNNSA-N. The full InChI is InChI=1S/C43H43ClFN5O4/c1-25-31(16-10-28-20-35(45)33-22-34(44)41(49-37(33)21-28)46-23-27-8-14-30(52-5)15-9-27)39-40(54-43(2,3)53-39)38(25)50-19-18-32-36(47-24-48-42(32)50)17-11-26-6-12-29(51-4)13-7-26/h6-9,12-15,18-22,24,38-40H,10-11,16-17,23H2,1-5H3,(H,46,49)/t38-,39-,40+/m1/s1.

What are the key properties of 7-[2-[(3aR,6R,6aS)-6-[4-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine?

7-[2-[(3aR,6R,6aS)-6-[4-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine has a molecular weight of 748.30 g/mol, XLogP of 9.21, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(3aR,6R,6aS)-6-[4-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,5-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-5-fluoro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine is sourced from PubChem (CID 167608903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).