N-[3-[1-(1,2-dimethylimidazol-4-yl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H29N9O2S — CID 90275621

IUPACN-[3-[1-(1,2-dimethylimidazol-4-yl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(C3CCN(S(=O)c4cn(C)c(C)n4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C27H29N9O2S/c1-18-5-7-21(8-6-18)36-24(31-27(37)22-16-29-35-12-4-11-28-26(22)35)15-23(32-36)20-9-13-34(14-10-20)39(38)25-17-33(3)19(2)30-25/h4-8,11-12,15-17,20H,9-10,13-14H2,1-3H3,(H,31,37)
InChIKeyMZPFNJZPWIJRPF-UHFFFAOYSA-N
MW543.66 g/mol
LogP3.42
Rot. Bonds6

About N-[3-[1-(1,2-dimethylimidazol-4-yl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[1-(1,2-dimethylimidazol-4-yl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90275621) has the molecular formula C27H29N9O2S and a molecular weight of 543.66 g/mol. Its IUPAC name is N-[3-[1-(1,2-dimethylimidazol-4-yl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(1,2-dimethylimidazol-4-yl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90275621
Molecular FormulaC27H29N9O2S
Molecular Weight543.66 g/mol
Exact Mass543.22
IUPAC NameN-[3-[1-(1,2-dimethylimidazol-4-yl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(C3CCN(S(=O)c4cn(C)c(C)n4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C27H29N9O2S/c1-18-5-7-21(8-6-18)36-24(31-27(37)22-16-29-35-12-4-11-28-26(22)35)15-23(32-36)20-9-13-34(14-10-20)39(38)25-17-33(3)19(2)30-25/h4-8,11-12,15-17,20H,9-10,13-14H2,1-3H3,(H,31,37)
InChIKeyMZPFNJZPWIJRPF-UHFFFAOYSA-N
XLogP3.42
TPSA115.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.66
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(1,2-dimethylimidazol-4-yl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[1-(1,2-dimethylimidazol-4-yl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90275621) is N-[3-[1-(1,2-dimethylimidazol-4-yl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[1-(1,2-dimethylimidazol-4-yl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[1-(1,2-dimethylimidazol-4-yl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(-n2nc(C3CCN(S(=O)c4cn(C)c(C)n4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1.
What is the InChIKey of N-[3-[1-(1,2-dimethylimidazol-4-yl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MZPFNJZPWIJRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O2S/c1-18-5-7-21(8-6-18)36-24(31-27(37)22-16-29-35-12-4-11-28-26(22)35)15-23(32-36)20-9-13-34(14-10-20)39(38)25-17-33(3)19(2)30-25/h4-8,11-12,15-17,20H,9-10,13-14H2,1-3H3,(H,31,37).
What are the key properties of N-[3-[1-(1,2-dimethylimidazol-4-yl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[1-(1,2-dimethylimidazol-4-yl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 543.66 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(1,2-dimethylimidazol-4-yl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90275621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).