1-[(2R,5S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C35H43ClN6O3 — CID 165173705

About 1-[(2R,5S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 165173705) has the molecular formula C35H43ClN6O3 and a molecular weight of 631.22 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 165173705
• Molecular Formula: C35H43ClN6O3
• Molecular Weight: 631.22 g/mol
• Exact Mass: 630.31
• IUPAC Name: 1-[(2R,5S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(OCC3(CN(C)C4CC4)COC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@H]1C
• InChI: InChI=1S/C35H43ClN6O3/c1-5-31(43)41-16-24(3)42(17-23(41)2)33-27-14-15-40(30-11-7-9-25-8-6-10-28(36)32(25)30)18-29(27)37-34(38-33)45-22-35(20-44-21-35)19-39(4)26-12-13-26/h5-11,23-24,26H,1,12-22H2,2-4H3/t23-,24+/m1/s1
• InChIKey: HBSGIFSBESYNMW-RPWUZVMVSA-N
• XLogP: 4.95
• TPSA: 74.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.22
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,5S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 165173705) is 1-[(2R,5S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R,5S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,5S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(OCC3(CN(C)C4CC4)COC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@H]1C.

What is the InChIKey of 1-[(2R,5S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is HBSGIFSBESYNMW-RPWUZVMVSA-N. The full InChI is InChI=1S/C35H43ClN6O3/c1-5-31(43)41-16-24(3)42(17-23(41)2)33-27-14-15-40(30-11-7-9-25-8-6-10-28(36)32(25)30)18-29(27)37-34(38-33)45-22-35(20-44-21-35)19-39(4)26-12-13-26/h5-11,23-24,26H,1,12-22H2,2-4H3/t23-,24+/m1/s1.

What are the key properties of 1-[(2R,5S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[(2R,5S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 631.22 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 165173705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).