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

C36H45FN6O — CID 170317429

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

N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-propan-2-ylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 170317429) has the molecular formula C36H45FN6O and a molecular weight of 596.80 g/mol. Its IUPAC name is N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-propan-2-ylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-propan-2-ylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-amine
• PubChem CID: 170317429
• Molecular Formula: C36H45FN6O
• Molecular Weight: 596.80 g/mol
• Exact Mass: 596.36
• IUPAC Name: N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-propan-2-ylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-amine
• SMILES: CC(C)c1cccc2cccc(-c3ncc4c(NCC5(N(C)C)CCC5)nc(OC[C@@]56CCCN5C[C@H](C)C6)nc4c3F)c12
• InChI: InChI=1S/C36H45FN6O/c1-23(2)26-12-6-10-25-11-7-13-27(29(25)26)31-30(37)32-28(19-38-31)33(39-21-35(42(4)5)14-8-15-35)41-34(40-32)44-22-36-16-9-17-43(36)20-24(3)18-36/h6-7,10-13,19,23-24H,8-9,14-18,20-22H2,1-5H3,(H,39,40,41)/t24-,36+/m1/s1
• InChIKey: IKIITTQTBXGQGJ-PNBVQZGLSA-N
• XLogP: 7.26
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.80
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-propan-2-ylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-amine (CID 170317429) is N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-propan-2-ylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-amine.

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

The canonical SMILES for N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-propan-2-ylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-amine is CC(C)c1cccc2cccc(-c3ncc4c(NCC5(N(C)C)CCC5)nc(OC[C@@]56CCCN5C[C@H](C)C6)nc4c3F)c12.

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

The InChIKey is IKIITTQTBXGQGJ-PNBVQZGLSA-N. The full InChI is InChI=1S/C36H45FN6O/c1-23(2)26-12-6-10-25-11-7-13-27(29(25)26)31-30(37)32-28(19-38-31)33(39-21-35(42(4)5)14-8-15-35)41-34(40-32)44-22-36-16-9-17-43(36)20-24(3)18-36/h6-7,10-13,19,23-24H,8-9,14-18,20-22H2,1-5H3,(H,39,40,41)/t24-,36+/m1/s1.

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

N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-propan-2-ylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 596.80 g/mol, XLogP of 7.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(dimethylamino)cyclobutyl]methyl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-propan-2-ylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 170317429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).