2-[1,3-bis(4-methoxyphenyl)propan-2-yl]-6-[[4-(chloromethyl)phenyl]methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrido[4,3-d]pyrimidin-5-one

C38H43ClN4O4 — CID 176639633

About 2-[1,3-bis(4-methoxyphenyl)propan-2-yl]-6-[[4-(chloromethyl)phenyl]methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrido[4,3-d]pyrimidin-5-one

2-[1,3-bis(4-methoxyphenyl)propan-2-yl]-6-[[4-(chloromethyl)phenyl]methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrido[4,3-d]pyrimidin-5-one (PubChem CID 176639633) has the molecular formula C38H43ClN4O4 and a molecular weight of 655.24 g/mol. Its IUPAC name is 2-[1,3-bis(4-methoxyphenyl)propan-2-yl]-6-[[4-(chloromethyl)phenyl]methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-[1,3-bis(4-methoxyphenyl)propan-2-yl]-6-[[4-(chloromethyl)phenyl]methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrido[4,3-d]pyrimidin-5-one
• PubChem CID: 176639633
• Molecular Formula: C38H43ClN4O4
• Molecular Weight: 655.24 g/mol
• Exact Mass: 654.30
• IUPAC Name: 2-[1,3-bis(4-methoxyphenyl)propan-2-yl]-6-[[4-(chloromethyl)phenyl]methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrido[4,3-d]pyrimidin-5-one
• SMILES: CCC[C@@H](CCO)Nc1nc(C(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)nc2ccn(Cc3ccc(CCl)cc3)c(=O)c12
• InChI: InChI=1S/C38H43ClN4O4/c1-4-5-31(19-21-44)40-37-35-34(18-20-43(38(35)45)25-29-8-6-28(24-39)7-9-29)41-36(42-37)30(22-26-10-14-32(46-2)15-11-26)23-27-12-16-33(47-3)17-13-27/h6-18,20,30-31,44H,4-5,19,21-25H2,1-3H3,(H,40,41,42)/t31-/m0/s1
• InChIKey: HCJYPFQGTBDHTK-HKBQPEDESA-N
• XLogP: 7.13
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.24
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis(4-methoxyphenyl)propan-2-yl]-6-[[4-(chloromethyl)phenyl]methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrido[4,3-d]pyrimidin-5-one?

The IUPAC name of 2-[1,3-bis(4-methoxyphenyl)propan-2-yl]-6-[[4-(chloromethyl)phenyl]methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrido[4,3-d]pyrimidin-5-one (CID 176639633) is 2-[1,3-bis(4-methoxyphenyl)propan-2-yl]-6-[[4-(chloromethyl)phenyl]methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrido[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 2-[1,3-bis(4-methoxyphenyl)propan-2-yl]-6-[[4-(chloromethyl)phenyl]methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrido[4,3-d]pyrimidin-5-one?

The canonical SMILES for 2-[1,3-bis(4-methoxyphenyl)propan-2-yl]-6-[[4-(chloromethyl)phenyl]methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrido[4,3-d]pyrimidin-5-one is CCC[C@@H](CCO)Nc1nc(C(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)nc2ccn(Cc3ccc(CCl)cc3)c(=O)c12.

What is the InChIKey of 2-[1,3-bis(4-methoxyphenyl)propan-2-yl]-6-[[4-(chloromethyl)phenyl]methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrido[4,3-d]pyrimidin-5-one?

The InChIKey is HCJYPFQGTBDHTK-HKBQPEDESA-N. The full InChI is InChI=1S/C38H43ClN4O4/c1-4-5-31(19-21-44)40-37-35-34(18-20-43(38(35)45)25-29-8-6-28(24-39)7-9-29)41-36(42-37)30(22-26-10-14-32(46-2)15-11-26)23-27-12-16-33(47-3)17-13-27/h6-18,20,30-31,44H,4-5,19,21-25H2,1-3H3,(H,40,41,42)/t31-/m0/s1.

What are the key properties of 2-[1,3-bis(4-methoxyphenyl)propan-2-yl]-6-[[4-(chloromethyl)phenyl]methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrido[4,3-d]pyrimidin-5-one?

2-[1,3-bis(4-methoxyphenyl)propan-2-yl]-6-[[4-(chloromethyl)phenyl]methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 655.24 g/mol, XLogP of 7.13, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-bis(4-methoxyphenyl)propan-2-yl]-6-[[4-(chloromethyl)phenyl]methyl]-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 176639633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).