(E)-N-[3-[[8-cyclopentyl-6-(2,4-difluorophenoxy)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide

C31H32F2N6O4 — CID 148628250

About (E)-N-[3-[[8-cyclopentyl-6-(2,4-difluorophenoxy)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[[8-cyclopentyl-6-(2,4-difluorophenoxy)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 148628250) has the molecular formula C31H32F2N6O4 and a molecular weight of 590.63 g/mol. Its IUPAC name is (E)-N-[3-[[8-cyclopentyl-6-(2,4-difluorophenoxy)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[[8-cyclopentyl-6-(2,4-difluorophenoxy)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 148628250
• Molecular Formula: C31H32F2N6O4
• Molecular Weight: 590.63 g/mol
• Exact Mass: 590.25
• IUPAC Name: (E)-N-[3-[[8-cyclopentyl-6-(2,4-difluorophenoxy)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide
• SMILES: COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C3CCCC3)c2n1
• InChI: InChI=1S/C31H32F2N6O4/c1-38(2)14-6-9-28(40)35-21-11-13-26(42-3)24(17-21)36-31-34-18-19-15-27(43-25-12-10-20(32)16-23(25)33)30(41)39(29(19)37-31)22-7-4-5-8-22/h6,9-13,15-18,22H,4-5,7-8,14H2,1-3H3,(H,35,40)(H,34,36,37)/b9-6+
• InChIKey: NHQKAVXHJQYHCR-RMKNXTFCSA-N
• XLogP: 5.79
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.63
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
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 (E)-N-[3-[[8-cyclopentyl-6-(2,4-difluorophenoxy)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[3-[[8-cyclopentyl-6-(2,4-difluorophenoxy)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide (CID 148628250) is (E)-N-[3-[[8-cyclopentyl-6-(2,4-difluorophenoxy)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[3-[[8-cyclopentyl-6-(2,4-difluorophenoxy)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[3-[[8-cyclopentyl-6-(2,4-difluorophenoxy)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide is COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C3CCCC3)c2n1.

What is the InChIKey of (E)-N-[3-[[8-cyclopentyl-6-(2,4-difluorophenoxy)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is NHQKAVXHJQYHCR-RMKNXTFCSA-N. The full InChI is InChI=1S/C31H32F2N6O4/c1-38(2)14-6-9-28(40)35-21-11-13-26(42-3)24(17-21)36-31-34-18-19-15-27(43-25-12-10-20(32)16-23(25)33)30(41)39(29(19)37-31)22-7-4-5-8-22/h6,9-13,15-18,22H,4-5,7-8,14H2,1-3H3,(H,35,40)(H,34,36,37)/b9-6+.

What are the key properties of (E)-N-[3-[[8-cyclopentyl-6-(2,4-difluorophenoxy)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide?

(E)-N-[3-[[8-cyclopentyl-6-(2,4-difluorophenoxy)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 590.63 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[[8-cyclopentyl-6-(2,4-difluorophenoxy)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 148628250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).