1-[[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-phosphanyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]methylamino]methyl]-N,N-dimethylcyclobutan-1-amine

C35H40FN6OP — CID 170317042

About 1-[[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-phosphanyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]methylamino]methyl]-N,N-dimethylcyclobutan-1-amine

1-[[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-phosphanyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]methylamino]methyl]-N,N-dimethylcyclobutan-1-amine (PubChem CID 170317042) has the molecular formula C35H40FN6OP and a molecular weight of 610.72 g/mol. Its IUPAC name is 1-[[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-phosphanyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]methylamino]methyl]-N,N-dimethylcyclobutan-1-amine.

Molecular Properties

• Compound Name: 1-[[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-phosphanyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
• PubChem CID: 170317042
• Molecular Formula: C35H40FN6OP
• Molecular Weight: 610.72 g/mol
• Exact Mass: 610.30
• IUPAC Name: 1-[[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-phosphanyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
• SMILES: C#Cc1cccc2cccc(-c3ncc4c(CNCC5(N(C)C)CCC5)nc(OC[C@@]56CCCN5C[C@H](P)C6)nc4c3F)c12
• InChI: InChI=1S/C35H40FN6OP/c1-4-23-9-5-10-24-11-6-12-26(29(23)24)31-30(36)32-27(18-38-31)28(19-37-21-34(41(2)3)13-7-14-34)39-33(40-32)43-22-35-15-8-16-42(35)20-25(44)17-35/h1,5-6,9-12,18,25,37H,7-8,13-17,19-22,44H2,2-3H3/t25-,35+/m1/s1
• InChIKey: JDGAFWMIMWMWKF-FEERPNRMSA-N
• XLogP: 5.40
• 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	610.72
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-phosphanyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]methylamino]methyl]-N,N-dimethylcyclobutan-1-amine (CID 170317042) is 1-[[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-phosphanyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]methylamino]methyl]-N,N-dimethylcyclobutan-1-amine.

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

The canonical SMILES for 1-[[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-phosphanyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]methylamino]methyl]-N,N-dimethylcyclobutan-1-amine is C#Cc1cccc2cccc(-c3ncc4c(CNCC5(N(C)C)CCC5)nc(OC[C@@]56CCCN5C[C@H](P)C6)nc4c3F)c12.

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

The InChIKey is JDGAFWMIMWMWKF-FEERPNRMSA-N. The full InChI is InChI=1S/C35H40FN6OP/c1-4-23-9-5-10-24-11-6-12-26(29(23)24)31-30(36)32-27(18-38-31)28(19-37-21-34(41(2)3)13-7-14-34)39-33(40-32)43-22-35-15-8-16-42(35)20-25(44)17-35/h1,5-6,9-12,18,25,37H,7-8,13-17,19-22,44H2,2-3H3/t25-,35+/m1/s1.

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

1-[[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-phosphanyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]methylamino]methyl]-N,N-dimethylcyclobutan-1-amine has a molecular weight of 610.72 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-phosphanyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]methylamino]methyl]-N,N-dimethylcyclobutan-1-amine is sourced from PubChem (CID 170317042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).