2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-8-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one

C34H40N10O3 — CID 177218496

About 2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-8-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one

2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-8-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 177218496) has the molecular formula C34H40N10O3 and a molecular weight of 636.76 g/mol. Its IUPAC name is 2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-8-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-8-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 177218496
• Molecular Formula: C34H40N10O3
• Molecular Weight: 636.76 g/mol
• Exact Mass: 636.33
• IUPAC Name: 2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-8-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CC(=O)N1CCC[C@@H](n2c(=O)c(N3CCN(C(=O)C=C)c4c(C)cccc43)cc3cnc(Nc4cnn(CCN(C)C)c4)nc32)C1
• InChI: InChI=1S/C34H40N10O3/c1-6-29(45)40-13-9-11-26(22-40)44-32-24(19-35-34(38-32)37-25-20-36-41(21-25)15-14-39(4)5)18-28(33(44)47)42-16-17-43(30(46)7-2)31-23(3)10-8-12-27(31)42/h6-8,10,12,18-21,26H,1-2,9,11,13-17,22H2,3-5H3,(H,35,37,38)/t26-/m1/s1
• InChIKey: ISEZFTDGKNTEEK-AREMUKBSSA-N
• XLogP: 3.62
• TPSA: 124.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.76
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-8-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-8-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one (CID 177218496) is 2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-8-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-8-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-8-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CCC[C@@H](n2c(=O)c(N3CCN(C(=O)C=C)c4c(C)cccc43)cc3cnc(Nc4cnn(CCN(C)C)c4)nc32)C1.

What is the InChIKey of 2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-8-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is ISEZFTDGKNTEEK-AREMUKBSSA-N. The full InChI is InChI=1S/C34H40N10O3/c1-6-29(45)40-13-9-11-26(22-40)44-32-24(19-35-34(38-32)37-25-20-36-41(21-25)15-14-39(4)5)18-28(33(44)47)42-16-17-43(30(46)7-2)31-23(3)10-8-12-27(31)42/h6-8,10,12,18-21,26H,1-2,9,11,13-17,22H2,3-5H3,(H,35,37,38)/t26-/m1/s1.

What are the key properties of 2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-8-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one?

2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-8-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 636.76 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]-6-(5-methyl-4-prop-2-enoyl-2,3-dihydroquinoxalin-1-yl)-8-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 177218496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).