2-methyl-N-[(1R)-1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-3,7-dioxo-6-phenyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C32H24N8O3 — CID 149098280

IUPAC2-methyl-N-[(1R)-1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-3,7-dioxo-6-phenyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn2cccnc2c1C(=O)N[C@H](C)c1c2c3c(ccc(C#Cc4cnn(C)c4)c3c(=O)n1-c1ccccc1)NC2=O
InChIInChI=1S/C32H24N8O3/c1-18-24(29-33-14-7-15-39(29)37-18)30(41)35-19(2)28-27-26-23(36-31(27)42)13-12-21(11-10-20-16-34-38(3)17-20)25(26)32(43)40(28)22-8-5-4-6-9-22/h4-9,12-17,19H,1-3H3,(H,35,41)(H,36,42)/t19-/m1/s1
InChIKeyQUANWMGKSQQVAZ-LJQANCHMSA-N
MW568.60 g/mol
LogP3.53
Rot. Bonds4

About 2-methyl-N-[(1R)-1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-3,7-dioxo-6-phenyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-methyl-N-[(1R)-1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-3,7-dioxo-6-phenyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 149098280) has the molecular formula C32H24N8O3 and a molecular weight of 568.60 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-3,7-dioxo-6-phenyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(1R)-1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-3,7-dioxo-6-phenyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID149098280
Molecular FormulaC32H24N8O3
Molecular Weight568.60 g/mol
Exact Mass568.20
IUPAC Name2-methyl-N-[(1R)-1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-3,7-dioxo-6-phenyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1nn2cccnc2c1C(=O)N[C@H](C)c1c2c3c(ccc(C#Cc4cnn(C)c4)c3c(=O)n1-c1ccccc1)NC2=O
InChIInChI=1S/C32H24N8O3/c1-18-24(29-33-14-7-15-39(29)37-18)30(41)35-19(2)28-27-26-23(36-31(27)42)13-12-21(11-10-20-16-34-38(3)17-20)25(26)32(43)40(28)22-8-5-4-6-9-22/h4-9,12-17,19H,1-3H3,(H,35,41)(H,36,42)/t19-/m1/s1
InChIKeyQUANWMGKSQQVAZ-LJQANCHMSA-N
XLogP3.53
TPSA128.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.60
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-methyl-N-[(1R)-1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-3,7-dioxo-6-phenyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

2-methyl-N-[1-[2-(4-methylphenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032071
2-methyl-N-[(1S)-1-[2-(3-methylphenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118031786
2-methyl-N-[(1S)-1-[2-(2-methylphenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118031792
N-[(1S)-1-[2-(3,4-difluorophenyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118031788
2-methyl-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2H-isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032022
2-methyl-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3H-quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136968648
2-methyl-N-[(1R)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-propan-2-ylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032348
2-methyl-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 130230508
2-(cyclopropylsulfamoylamino)-N-[1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-7-oxo-6-phenyl-2-oxa-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 154927849
2-methyl-N-[(1S)-1-[8-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118441690
2-amino-N-[1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 121259668
2,5-dimethyl-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032078

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R)-1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-3,7-dioxo-6-phenyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-methyl-N-[(1R)-1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-3,7-dioxo-6-phenyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 149098280) is 2-methyl-N-[(1R)-1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-3,7-dioxo-6-phenyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[(1R)-1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-3,7-dioxo-6-phenyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-methyl-N-[(1R)-1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-3,7-dioxo-6-phenyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)N[C@H](C)c1c2c3c(ccc(C#Cc4cnn(C)c4)c3c(=O)n1-c1ccccc1)NC2=O.
What is the InChIKey of 2-methyl-N-[(1R)-1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-3,7-dioxo-6-phenyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is QUANWMGKSQQVAZ-LJQANCHMSA-N. The full InChI is InChI=1S/C32H24N8O3/c1-18-24(29-33-14-7-15-39(29)37-18)30(41)35-19(2)28-27-26-23(36-31(27)42)13-12-21(11-10-20-16-34-38(3)17-20)25(26)32(43)40(28)22-8-5-4-6-9-22/h4-9,12-17,19H,1-3H3,(H,35,41)(H,36,42)/t19-/m1/s1.
What are the key properties of 2-methyl-N-[(1R)-1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-3,7-dioxo-6-phenyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-methyl-N-[(1R)-1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-3,7-dioxo-6-phenyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 568.60 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1R)-1-[9-[2-(1-methylpyrazol-4-yl)ethynyl]-3,7-dioxo-6-phenyl-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-5-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 149098280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).