1-[4-[7-(2-fluoro-6-methoxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C28H37FN6O3 — CID 155344801

About 1-[4-[7-(2-fluoro-6-methoxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-(2-fluoro-6-methoxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 155344801) has the molecular formula C28H37FN6O3 and a molecular weight of 524.64 g/mol. Its IUPAC name is 1-[4-[7-(2-fluoro-6-methoxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(2-fluoro-6-methoxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 155344801
• Molecular Formula: C28H37FN6O3
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.29
• IUPAC Name: 1-[4-[7-(2-fluoro-6-methoxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CN(C)C(c2c(F)cccc2OC)C3)CC1
• InChI: InChI=1S/C28H37FN6O3/c1-5-25(36)34-12-14-35(15-13-34)27-20-17-33(3)23(26-21(29)9-6-10-24(26)37-4)16-22(20)30-28(31-27)38-18-19-8-7-11-32(19)2/h5-6,9-10,19,23H,1,7-8,11-18H2,2-4H3
• InChIKey: MPFFDQYFXIXPOY-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 74.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	2.66
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-[4-[7-(2-fluoro-6-methoxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-(2-fluoro-6-methoxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 155344801) is 1-[4-[7-(2-fluoro-6-methoxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-(2-fluoro-6-methoxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-(2-fluoro-6-methoxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CN(C)C(c2c(F)cccc2OC)C3)CC1.

What is the InChIKey of 1-[4-[7-(2-fluoro-6-methoxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is MPFFDQYFXIXPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN6O3/c1-5-25(36)34-12-14-35(15-13-34)27-20-17-33(3)23(26-21(29)9-6-10-24(26)37-4)16-22(20)30-28(31-27)38-18-19-8-7-11-32(19)2/h5-6,9-10,19,23H,1,7-8,11-18H2,2-4H3.

What are the key properties of 1-[4-[7-(2-fluoro-6-methoxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[7-(2-fluoro-6-methoxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 524.64 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(2-fluoro-6-methoxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155344801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).