1-[4-[7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one

C32H35ClN4O3 — CID 167317742

About 1-[4-[7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 167317742) has the molecular formula C32H35ClN4O3 and a molecular weight of 559.11 g/mol. Its IUPAC name is 1-[4-[7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 167317742
• Molecular Formula: C32H35ClN4O3
• Molecular Weight: 559.11 g/mol
• Exact Mass: 558.24
• IUPAC Name: 1-[4-[7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2nc(OC[C@@H]3CCCN3C)nc3c2CC(C)=C(c2cccc4cccc(Cl)c24)O3)CC1
• InChI: InChI=1S/C32H35ClN4O3/c1-4-27(38)37-16-13-22(14-17-37)29-25-18-20(2)30(24-11-5-8-21-9-6-12-26(33)28(21)24)40-31(25)35-32(34-29)39-19-23-10-7-15-36(23)3/h4-6,8-9,11-12,22-23H,1,7,10,13-19H2,2-3H3/t23-/m0/s1
• InChIKey: NENAKOZIUIWZPG-QHCPKHFHSA-N
• XLogP: 6.01
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.11
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one (CID 167317742) is 1-[4-[7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2nc(OC[C@@H]3CCCN3C)nc3c2CC(C)=C(c2cccc4cccc(Cl)c24)O3)CC1.

What is the InChIKey of 1-[4-[7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is NENAKOZIUIWZPG-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H35ClN4O3/c1-4-27(38)37-16-13-22(14-17-37)29-25-18-20(2)30(24-11-5-8-21-9-6-12-26(33)28(21)24)40-31(25)35-32(34-29)39-19-23-10-7-15-36(23)3/h4-6,8-9,11-12,22-23H,1,7,10,13-19H2,2-3H3/t23-/m0/s1.

What are the key properties of 1-[4-[7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 559.11 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(8-chloronaphthalen-1-yl)-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrano[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167317742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).