2-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-3-pyridinyl]amino]-8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]pyrido[2,3-d]pyrimidin-7-one

C28H37N9O2 — CID 156511173

About 2-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-3-pyridinyl]amino]-8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]pyrido[2,3-d]pyrimidin-7-one

2-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-3-pyridinyl]amino]-8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 156511173) has the molecular formula C28H37N9O2 and a molecular weight of 531.67 g/mol. Its IUPAC name is 2-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-3-pyridinyl]amino]-8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-3-pyridinyl]amino]-8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 156511173
• Molecular Formula: C28H37N9O2
• Molecular Weight: 531.67 g/mol
• Exact Mass: 531.31
• IUPAC Name: 2-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-3-pyridinyl]amino]-8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CC(=O)N1CCN(CCn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)[C@@H](C)C5)nc4)nc32)[C@@H](C)C1
• InChI: InChI=1S/C28H37N9O2/c1-5-25(38)36-13-12-34(21(3)19-36)14-15-37-26(39)9-6-22-16-30-28(32-27(22)37)31-23-7-8-24(29-17-23)35-11-10-33(4)20(2)18-35/h5-9,16-17,20-21H,1,10-15,18-19H2,2-4H3,(H,30,31,32)/t20-,21-/m0/s1
• InChIKey: NKQORLRPAWIWJP-SFTDATJTSA-N
• XLogP: 1.79
• TPSA: 102.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.67
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-3-pyridinyl]amino]-8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-3-pyridinyl]amino]-8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]pyrido[2,3-d]pyrimidin-7-one (CID 156511173) is 2-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-3-pyridinyl]amino]-8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-3-pyridinyl]amino]-8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-3-pyridinyl]amino]-8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CCN(CCn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)[C@@H](C)C5)nc4)nc32)[C@@H](C)C1.

What is the InChIKey of 2-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-3-pyridinyl]amino]-8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is NKQORLRPAWIWJP-SFTDATJTSA-N. The full InChI is InChI=1S/C28H37N9O2/c1-5-25(38)36-13-12-34(21(3)19-36)14-15-37-26(39)9-6-22-16-30-28(32-27(22)37)31-23-7-8-24(29-17-23)35-11-10-33(4)20(2)18-35/h5-9,16-17,20-21H,1,10-15,18-19H2,2-4H3,(H,30,31,32)/t20-,21-/m0/s1.

What are the key properties of 2-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-3-pyridinyl]amino]-8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]pyrido[2,3-d]pyrimidin-7-one?

2-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-3-pyridinyl]amino]-8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 531.67 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(3S)-3,4-dimethylpiperazin-1-yl]-3-pyridinyl]amino]-8-[2-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]ethyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 156511173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).