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

C22H29FN6O4 — CID 156890567

IUPACN-cyclopropyl-3-[(E)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-(methylamino)-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCNc1nn2c(=O)c(C(=O)NC3CC3)c(O)n(CC(C)C)c2c1/C=C/C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H29FN6O4/c1-12(2)10-28-20-15(6-7-16(30)27-9-8-13(23)11-27)18(24-3)26-29(20)22(33)17(21(28)32)19(31)25-14-4-5-14/h6-7,12-14,32H,4-5,8-11H2,1-3H3,(H,24,26)(H,25,31)/b7-6+/t13-/m0/s1
InChIKeyCIBYJHLKMNKSSR-YBJDMEARSA-N
MW460.51 g/mol
LogP1.38
Rot. Bonds7

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

N-cyclopropyl-3-[(E)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-(methylamino)-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 156890567) has the molecular formula C22H29FN6O4 and a molecular weight of 460.51 g/mol. Its IUPAC name is N-cyclopropyl-3-[(E)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-(methylamino)-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[(E)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-(methylamino)-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID156890567
Molecular FormulaC22H29FN6O4
Molecular Weight460.51 g/mol
Exact Mass460.22
IUPAC NameN-cyclopropyl-3-[(E)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-(methylamino)-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCNc1nn2c(=O)c(C(=O)NC3CC3)c(O)n(CC(C)C)c2c1/C=C/C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H29FN6O4/c1-12(2)10-28-20-15(6-7-16(30)27-9-8-13(23)11-27)18(24-3)26-29(20)22(33)17(21(28)32)19(31)25-14-4-5-14/h6-7,12-14,32H,4-5,8-11H2,1-3H3,(H,24,26)(H,25,31)/b7-6+/t13-/m0/s1
InChIKeyCIBYJHLKMNKSSR-YBJDMEARSA-N
XLogP1.38
TPSA120.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-3-[(E)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-(methylamino)-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[(E)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-(methylamino)-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-cyclopropyl-3-[(E)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-(methylamino)-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 156890567) is N-cyclopropyl-3-[(E)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-(methylamino)-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-cyclopropyl-3-[(E)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-(methylamino)-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-cyclopropyl-3-[(E)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-(methylamino)-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide is CNc1nn2c(=O)c(C(=O)NC3CC3)c(O)n(CC(C)C)c2c1/C=C/C(=O)N1CC[C@H](F)C1.
What is the InChIKey of N-cyclopropyl-3-[(E)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-(methylamino)-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is CIBYJHLKMNKSSR-YBJDMEARSA-N. The full InChI is InChI=1S/C22H29FN6O4/c1-12(2)10-28-20-15(6-7-16(30)27-9-8-13(23)11-27)18(24-3)26-29(20)22(33)17(21(28)32)19(31)25-14-4-5-14/h6-7,12-14,32H,4-5,8-11H2,1-3H3,(H,24,26)(H,25,31)/b7-6+/t13-/m0/s1.
What are the key properties of N-cyclopropyl-3-[(E)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-(methylamino)-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-cyclopropyl-3-[(E)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-(methylamino)-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 460.51 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[(E)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxoprop-1-enyl]-5-hydroxy-2-(methylamino)-4-(2-methylpropyl)-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 156890567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).