7-(3-chloro-2-propan-2-ylphenyl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine

C31H39ClF2N6O — CID 169305607

About 7-(3-chloro-2-propan-2-ylphenyl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine

7-(3-chloro-2-propan-2-ylphenyl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 169305607) has the molecular formula C31H39ClF2N6O and a molecular weight of 585.14 g/mol. Its IUPAC name is 7-(3-chloro-2-propan-2-ylphenyl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-(3-chloro-2-propan-2-ylphenyl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine
• PubChem CID: 169305607
• Molecular Formula: C31H39ClF2N6O
• Molecular Weight: 585.14 g/mol
• Exact Mass: 584.28
• IUPAC Name: 7-(3-chloro-2-propan-2-ylphenyl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine
• SMILES: CC(C)c1c(Cl)cccc1-c1ncc2c(NCC3(N(C)C)CCC3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F
• InChI: InChI=1S/C31H39ClF2N6O/c1-19(2)24-21(8-5-9-23(24)32)26-25(34)27-22(15-35-26)28(36-17-30(39(3)4)10-6-11-30)38-29(37-27)41-18-31-12-7-13-40(31)16-20(33)14-31/h5,8-9,15,19-20H,6-7,10-14,16-18H2,1-4H3,(H,36,37,38)/t20-,31+/m1/s1
• InChIKey: VAUSFNKSXCCFGA-QJWGWKRISA-N
• XLogP: 6.46
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.14
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-propan-2-ylphenyl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine?

The IUPAC name of 7-(3-chloro-2-propan-2-ylphenyl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine (CID 169305607) is 7-(3-chloro-2-propan-2-ylphenyl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-(3-chloro-2-propan-2-ylphenyl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-(3-chloro-2-propan-2-ylphenyl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine is CC(C)c1c(Cl)cccc1-c1ncc2c(NCC3(N(C)C)CCC3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F.

What is the InChIKey of 7-(3-chloro-2-propan-2-ylphenyl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine?

The InChIKey is VAUSFNKSXCCFGA-QJWGWKRISA-N. The full InChI is InChI=1S/C31H39ClF2N6O/c1-19(2)24-21(8-5-9-23(24)32)26-25(34)27-22(15-35-26)28(36-17-30(39(3)4)10-6-11-30)38-29(37-27)41-18-31-12-7-13-40(31)16-20(33)14-31/h5,8-9,15,19-20H,6-7,10-14,16-18H2,1-4H3,(H,36,37,38)/t20-,31+/m1/s1.

What are the key properties of 7-(3-chloro-2-propan-2-ylphenyl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine?

7-(3-chloro-2-propan-2-ylphenyl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 585.14 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-chloro-2-propan-2-ylphenyl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 169305607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).