N-cyclopropyl-3-[(E)-3-[(2S)-4-[(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide

C28H38F2N6O4 — CID 156890640

About N-cyclopropyl-3-[(E)-3-[(2S)-4-[(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide

N-cyclopropyl-3-[(E)-3-[(2S)-4-[(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 156890640) has the molecular formula C28H38F2N6O4 and a molecular weight of 560.65 g/mol. Its IUPAC name is N-cyclopropyl-3-[(E)-3-[(2S)-4-[(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-3-[(E)-3-[(2S)-4-[(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 156890640
• Molecular Formula: C28H38F2N6O4
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.29
• IUPAC Name: N-cyclopropyl-3-[(E)-3-[(2S)-4-[(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: Cc1nn2c(=O)c(C(=O)NC3CC3)c(O)n(CC(C)C)c2c1/C=C/C(=O)N1CCN(CC2CC(F)(F)C2)C[C@@H]1C
• InChI: InChI=1S/C28H38F2N6O4/c1-16(2)13-35-25-21(18(4)32-36(25)27(40)23(26(35)39)24(38)31-20-5-6-20)7-8-22(37)34-10-9-33(14-17(34)3)15-19-11-28(29,30)12-19/h7-8,16-17,19-20,39H,5-6,9-15H2,1-4H3,(H,31,38)/b8-7+/t17-/m0/s1
• InChIKey: VPKUTBSOVBTHAW-OZSKJFCKSA-N
• XLogP: 2.65
• TPSA: 112.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[(E)-3-[(2S)-4-[(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of N-cyclopropyl-3-[(E)-3-[(2S)-4-[(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 156890640) is N-cyclopropyl-3-[(E)-3-[(2S)-4-[(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for N-cyclopropyl-3-[(E)-3-[(2S)-4-[(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for N-cyclopropyl-3-[(E)-3-[(2S)-4-[(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide is Cc1nn2c(=O)c(C(=O)NC3CC3)c(O)n(CC(C)C)c2c1/C=C/C(=O)N1CCN(CC2CC(F)(F)C2)C[C@@H]1C.

What is the InChIKey of N-cyclopropyl-3-[(E)-3-[(2S)-4-[(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is VPKUTBSOVBTHAW-OZSKJFCKSA-N. The full InChI is InChI=1S/C28H38F2N6O4/c1-16(2)13-35-25-21(18(4)32-36(25)27(40)23(26(35)39)24(38)31-20-5-6-20)7-8-22(37)34-10-9-33(14-17(34)3)15-19-11-28(29,30)12-19/h7-8,16-17,19-20,39H,5-6,9-15H2,1-4H3,(H,31,38)/b8-7+/t17-/m0/s1.

What are the key properties of N-cyclopropyl-3-[(E)-3-[(2S)-4-[(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?

N-cyclopropyl-3-[(E)-3-[(2S)-4-[(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 560.65 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-3-[(E)-3-[(2S)-4-[(3,3-difluorocyclobutyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-methyl-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 156890640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).