8-propan-2-yl-2-[[1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]cyclopropyl]amino]pyrido[2,3-d]pyrimidin-7-one

C30H38N6O2 — CID 156578012

About 8-propan-2-yl-2-[[1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]cyclopropyl]amino]pyrido[2,3-d]pyrimidin-7-one

8-propan-2-yl-2-[[1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]cyclopropyl]amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 156578012) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 8-propan-2-yl-2-[[1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]cyclopropyl]amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-propan-2-yl-2-[[1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]cyclopropyl]amino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 156578012
• Molecular Formula: C30H38N6O2
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.31
• IUPAC Name: 8-propan-2-yl-2-[[1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]cyclopropyl]amino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CC(=O)N1CCN([C@H](CCC)c2ccc(C3(Nc4ncc5ccc(=O)n(C(C)C)c5n4)CC3)cc2)CC1
• InChI: InChI=1S/C30H38N6O2/c1-5-7-25(34-16-18-35(19-17-34)26(37)6-2)22-8-11-24(12-9-22)30(14-15-30)33-29-31-20-23-10-13-27(38)36(21(3)4)28(23)32-29/h6,8-13,20-21,25H,2,5,7,14-19H2,1,3-4H3,(H,31,32,33)/t25-/m1/s1
• InChIKey: PEBBDRBUTJMUHG-RUZDIDTESA-N
• XLogP: 4.64
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
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 8-propan-2-yl-2-[[1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]cyclopropyl]amino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-propan-2-yl-2-[[1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]cyclopropyl]amino]pyrido[2,3-d]pyrimidin-7-one (CID 156578012) is 8-propan-2-yl-2-[[1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]cyclopropyl]amino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-propan-2-yl-2-[[1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]cyclopropyl]amino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-propan-2-yl-2-[[1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]cyclopropyl]amino]pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CCN([C@H](CCC)c2ccc(C3(Nc4ncc5ccc(=O)n(C(C)C)c5n4)CC3)cc2)CC1.

What is the InChIKey of 8-propan-2-yl-2-[[1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]cyclopropyl]amino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is PEBBDRBUTJMUHG-RUZDIDTESA-N. The full InChI is InChI=1S/C30H38N6O2/c1-5-7-25(34-16-18-35(19-17-34)26(37)6-2)22-8-11-24(12-9-22)30(14-15-30)33-29-31-20-23-10-13-27(38)36(21(3)4)28(23)32-29/h6,8-13,20-21,25H,2,5,7,14-19H2,1,3-4H3,(H,31,32,33)/t25-/m1/s1.

What are the key properties of 8-propan-2-yl-2-[[1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]cyclopropyl]amino]pyrido[2,3-d]pyrimidin-7-one?

8-propan-2-yl-2-[[1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]cyclopropyl]amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 514.67 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-propan-2-yl-2-[[1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)butyl]phenyl]cyclopropyl]amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 156578012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).