N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-[(4-methoxy-2-pyridinyl)amino]-7-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxamide

C21H30N6O4 — CID 171664715

IUPACN-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-[(4-methoxy-2-pyridinyl)amino]-7-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccnc(NC2CC3N(CC(C)(C)C)C(O)=C(C(=O)NC4CC4)C(=O)N3N2)c1
InChIInChI=1S/C21H30N6O4/c1-21(2,3)11-26-16-10-15(24-14-9-13(31-4)7-8-22-14)25-27(16)20(30)17(19(26)29)18(28)23-12-5-6-12/h7-9,12,15-16,25,29H,5-6,10-11H2,1-4H3,(H,22,24)(H,23,28)
InChIKeyVUTMBQIOJDETEU-UHFFFAOYSA-N
MW430.51 g/mol
LogP1.30
Rot. Bonds6

About N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-[(4-methoxy-2-pyridinyl)amino]-7-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxamide

N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-[(4-methoxy-2-pyridinyl)amino]-7-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 171664715) has the molecular formula C21H30N6O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-[(4-methoxy-2-pyridinyl)amino]-7-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-[(4-methoxy-2-pyridinyl)amino]-7-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID171664715
Molecular FormulaC21H30N6O4
Molecular Weight430.51 g/mol
Exact Mass430.23
IUPAC NameN-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-[(4-methoxy-2-pyridinyl)amino]-7-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccnc(NC2CC3N(CC(C)(C)C)C(O)=C(C(=O)NC4CC4)C(=O)N3N2)c1
InChIInChI=1S/C21H30N6O4/c1-21(2,3)11-26-16-10-15(24-14-9-13(31-4)7-8-22-14)25-27(16)20(30)17(19(26)29)18(28)23-12-5-6-12/h7-9,12,15-16,25,29H,5-6,10-11H2,1-4H3,(H,22,24)(H,23,28)
InChIKeyVUTMBQIOJDETEU-UHFFFAOYSA-N
XLogP1.30
TPSA119.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxy-2-pyridinyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 155883869
N-(4-methoxy-2-pyridinyl)-2,5-dimethyl-7-oxo-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 155883910
US20240092784, Example 41
CID 171664711
US20240092784, Example 225
CID 171664726
US20240092784, Example 282
CID 171664783
1-cyclohexa-1,5-dien-1-yl-N-[4-[[2-(2-hydroxyethylcarbamoylamino)-4-pyridinyl]oxy]cyclohexa-1,3-dien-1-yl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
CID 124009415
N-(4-methoxy-2-pyridinyl)-2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 138557499
2-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]-N-pyrrolidin-1-ylindigole-1-carboxamide
CID 140493484
N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-[(4-methoxy-2-pyridinyl)amino]-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 156890600
5-[4-(4-methoxy-2-pyridinyl)piperazine-1-carbonyl]-3,4-dimethyl-1H-pyridazin-6-one
CID 146124974
N-(4-methoxy-2-pyridinyl)-4-methyl-2-oxo-1-(4-piperidinyl)-1,2-dihydro-3-pyridinecarboxamide dihydrochloride
CID 172662795
N-(4-methoxy-2-pyridinyl)-4-methyl-2-oxo-1-piperidin-4-ylpyridine-3-carboxamide;dihydrochloride
CID 172913085

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-[(4-methoxy-2-pyridinyl)amino]-7-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-[(4-methoxy-2-pyridinyl)amino]-7-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 171664715) is N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-[(4-methoxy-2-pyridinyl)amino]-7-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-[(4-methoxy-2-pyridinyl)amino]-7-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-[(4-methoxy-2-pyridinyl)amino]-7-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccnc(NC2CC3N(CC(C)(C)C)C(O)=C(C(=O)NC4CC4)C(=O)N3N2)c1.
What is the InChIKey of N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-[(4-methoxy-2-pyridinyl)amino]-7-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is VUTMBQIOJDETEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O4/c1-21(2,3)11-26-16-10-15(24-14-9-13(31-4)7-8-22-14)25-27(16)20(30)17(19(26)29)18(28)23-12-5-6-12/h7-9,12,15-16,25,29H,5-6,10-11H2,1-4H3,(H,22,24)(H,23,28).
What are the key properties of N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-[(4-methoxy-2-pyridinyl)amino]-7-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-[(4-methoxy-2-pyridinyl)amino]-7-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 1.30, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-(2,2-dimethylpropyl)-5-hydroxy-2-[(4-methoxy-2-pyridinyl)amino]-7-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 171664715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).