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

C36H41FN6O — CID 170317545

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-prop-1-ynylnaphthalen-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-prop-1-ynylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 170317545) has the molecular formula C36H41FN6O and a molecular weight of 592.76 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-prop-1-ynylnaphthalen-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-prop-1-ynylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-amine
• PubChem CID: 170317545
• Molecular Formula: C36H41FN6O
• Molecular Weight: 592.76 g/mol
• Exact Mass: 592.33
• 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-prop-1-ynylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-amine
• SMILES: CC#Cc1cccc2cccc(-c3ncc4c(NCC5(N(C)C)CCC5)nc(OC[C@@]56CCCN5C[C@H](C)C6)nc4c3F)c12
• InChI: InChI=1S/C36H41FN6O/c1-5-10-25-11-6-12-26-13-7-14-27(29(25)26)31-30(37)32-28(20-38-31)33(39-22-35(42(3)4)15-8-16-35)41-34(40-32)44-23-36-17-9-18-43(36)21-24(2)19-36/h6-7,11-14,20,24H,8-9,15-19,21-23H2,1-4H3,(H,39,40,41)/t24-,36+/m1/s1
• InChIKey: XLPPZCIQAWSJPA-PNBVQZGLSA-N
• XLogP: 6.50
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.76
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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-prop-1-ynylnaphthalen-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-prop-1-ynylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-amine (CID 170317545) 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-prop-1-ynylnaphthalen-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-prop-1-ynylnaphthalen-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-prop-1-ynylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-amine is CC#Cc1cccc2cccc(-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-prop-1-ynylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-amine?

The InChIKey is XLPPZCIQAWSJPA-PNBVQZGLSA-N. The full InChI is InChI=1S/C36H41FN6O/c1-5-10-25-11-6-12-26-13-7-14-27(29(25)26)31-30(37)32-28(20-38-31)33(39-22-35(42(3)4)15-8-16-35)41-34(40-32)44-23-36-17-9-18-43(36)21-24(2)19-36/h6-7,11-14,20,24H,8-9,15-19,21-23H2,1-4H3,(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-prop-1-ynylnaphthalen-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-prop-1-ynylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 592.76 g/mol, XLogP of 6.50, 8 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-prop-1-ynylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 170317545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).