4-(dimethylamino)-N-[3-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]but-2-enamide

C30H35N9O — CID 154060357

About 4-(dimethylamino)-N-[3-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]but-2-enamide

4-(dimethylamino)-N-[3-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]but-2-enamide (PubChem CID 154060357) has the molecular formula C30H35N9O and a molecular weight of 537.67 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[3-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-[3-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]but-2-enamide
• PubChem CID: 154060357
• Molecular Formula: C30H35N9O
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.30
• IUPAC Name: 4-(dimethylamino)-N-[3-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]but-2-enamide
• SMILES: CN(C)CC=CC(=O)Nc1cccc(-c2nccc3cnc(Nc4ccc(NC5CCN(C)CC5)nc4)nc23)c1
• InChI: InChI=1S/C30H35N9O/c1-38(2)15-5-8-27(40)35-24-7-4-6-21(18-24)28-29-22(11-14-31-28)19-33-30(37-29)36-25-9-10-26(32-20-25)34-23-12-16-39(3)17-13-23/h4-11,14,18-20,23H,12-13,15-17H2,1-3H3,(H,32,34)(H,35,40)(H,33,36,37)
• InChIKey: JIQFNFFTUVNNMC-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 111.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[3-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]but-2-enamide?

The IUPAC name of 4-(dimethylamino)-N-[3-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]but-2-enamide (CID 154060357) is 4-(dimethylamino)-N-[3-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]but-2-enamide.

What is the SMILES notation for 4-(dimethylamino)-N-[3-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]but-2-enamide?

The canonical SMILES for 4-(dimethylamino)-N-[3-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]but-2-enamide is CN(C)CC=CC(=O)Nc1cccc(-c2nccc3cnc(Nc4ccc(NC5CCN(C)CC5)nc4)nc23)c1.

What is the InChIKey of 4-(dimethylamino)-N-[3-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]but-2-enamide?

The InChIKey is JIQFNFFTUVNNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9O/c1-38(2)15-5-8-27(40)35-24-7-4-6-21(18-24)28-29-22(11-14-31-28)19-33-30(37-29)36-25-9-10-26(32-20-25)34-23-12-16-39(3)17-13-23/h4-11,14,18-20,23H,12-13,15-17H2,1-3H3,(H,32,34)(H,35,40)(H,33,36,37).

What are the key properties of 4-(dimethylamino)-N-[3-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]but-2-enamide?

4-(dimethylamino)-N-[3-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]but-2-enamide has a molecular weight of 537.67 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-[3-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]phenyl]but-2-enamide is sourced from PubChem (CID 154060357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).