N-[[1-(dimethylamino)cyclobutyl]methyl]-2-[[(2R,8S)-2-iodo-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-amine

C33H40IN6OP — CID 170317552

About N-[[1-(dimethylamino)cyclobutyl]methyl]-2-[[(2R,8S)-2-iodo-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-amine

N-[[1-(dimethylamino)cyclobutyl]methyl]-2-[[(2R,8S)-2-iodo-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-amine (PubChem CID 170317552) has the molecular formula C33H40IN6OP and a molecular weight of 694.60 g/mol. Its IUPAC name is N-[[1-(dimethylamino)cyclobutyl]methyl]-2-[[(2R,8S)-2-iodo-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[[1-(dimethylamino)cyclobutyl]methyl]-2-[[(2R,8S)-2-iodo-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-amine
• PubChem CID: 170317552
• Molecular Formula: C33H40IN6OP
• Molecular Weight: 694.60 g/mol
• Exact Mass: 694.20
• IUPAC Name: N-[[1-(dimethylamino)cyclobutyl]methyl]-2-[[(2R,8S)-2-iodo-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-amine
• SMILES: Cc1cccc2cccc(-c3ncc4c(NCC5(N(C)C)CCC5)nc(OC[C@@]56CCCN5C[C@H](I)C6)nc4c3P)c12
• InChI: InChI=1S/C33H40IN6OP/c1-21-8-4-9-22-10-5-11-24(26(21)22)27-29(42)28-25(17-35-27)30(36-19-32(39(2)3)12-6-13-32)38-31(37-28)41-20-33-14-7-15-40(33)18-23(34)16-33/h4-5,8-11,17,23H,6-7,12-16,18-20,42H2,1-3H3,(H,36,37,38)/t23-,33+/m1/s1
• InChIKey: BQJZAPKCOFGYJK-NHRFMIRVSA-N
• XLogP: 5.97
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.60
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[1-(dimethylamino)cyclobutyl]methyl]-2-[[(2R,8S)-2-iodo-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-amine (CID 170317552) is N-[[1-(dimethylamino)cyclobutyl]methyl]-2-[[(2R,8S)-2-iodo-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-amine.

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

The canonical SMILES for N-[[1-(dimethylamino)cyclobutyl]methyl]-2-[[(2R,8S)-2-iodo-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-amine is Cc1cccc2cccc(-c3ncc4c(NCC5(N(C)C)CCC5)nc(OC[C@@]56CCCN5C[C@H](I)C6)nc4c3P)c12.

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

The InChIKey is BQJZAPKCOFGYJK-NHRFMIRVSA-N. The full InChI is InChI=1S/C33H40IN6OP/c1-21-8-4-9-22-10-5-11-24(26(21)22)27-29(42)28-25(17-35-27)30(36-19-32(39(2)3)12-6-13-32)38-31(37-28)41-20-33-14-7-15-40(33)18-23(34)16-33/h4-5,8-11,17,23H,6-7,12-16,18-20,42H2,1-3H3,(H,36,37,38)/t23-,33+/m1/s1.

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

N-[[1-(dimethylamino)cyclobutyl]methyl]-2-[[(2R,8S)-2-iodo-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 694.60 g/mol, XLogP of 5.97, 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]-2-[[(2R,8S)-2-iodo-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-8-phosphanylpyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 170317552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).