1-[(3R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C32H35FN6O2 — CID 171611878

About 1-[(3R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 171611878) has the molecular formula C32H35FN6O2 and a molecular weight of 554.67 g/mol. Its IUPAC name is 1-[(3R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 171611878
• Molecular Formula: C32H35FN6O2
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.28
• IUPAC Name: 1-[(3R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3(CN(C)C)CC3)nc3nc(-c4cccc5cccc(F)c45)ccc23)[C@H](C)C1
• InChI: InChI=1S/C32H35FN6O2/c1-5-27(40)38-16-17-39(21(2)18-38)30-24-12-13-26(23-10-6-8-22-9-7-11-25(33)28(22)23)34-29(24)35-31(36-30)41-20-32(14-15-32)19-37(3)4/h5-13,21H,1,14-20H2,2-4H3/t21-/m1/s1
• InChIKey: SJXQFQWIDPELCV-OAQYLSRUSA-N
• XLogP: 4.93
• TPSA: 74.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 171611878) is 1-[(3R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC3(CN(C)C)CC3)nc3nc(-c4cccc5cccc(F)c45)ccc23)[C@H](C)C1.

What is the InChIKey of 1-[(3R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is SJXQFQWIDPELCV-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H35FN6O2/c1-5-27(40)38-16-17-39(21(2)18-38)30-24-12-13-26(23-10-6-8-22-9-7-11-25(33)28(22)23)34-29(24)35-31(36-30)41-20-32(14-15-32)19-37(3)4/h5-13,21H,1,14-20H2,2-4H3/t21-/m1/s1.

What are the key properties of 1-[(3R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?

1-[(3R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 554.67 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171611878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).