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

C26H27N9O2S — CID 90275612

IUPACN-[3-[1-(1-methylimidazol-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)cn4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C26H27N9O2S/c1-18-4-6-20(7-5-18)35-23(30-26(36)21-15-29-34-11-3-10-27-25(21)34)14-22(31-35)19-8-12-33(13-9-19)38(37)24-16-32(2)17-28-24/h3-7,10-11,14-17,19H,8-9,12-13H2,1-2H3,(H,30,36)
InChIKeyITTYFMLZDOANNM-UHFFFAOYSA-N
MW529.63 g/mol
LogP3.11
Rot. Bonds6

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

N-[3-[1-(1-methylimidazol-4-yl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90275612) has the molecular formula C26H27N9O2S and a molecular weight of 529.63 g/mol. Its IUPAC name is N-[3-[1-(1-methylimidazol-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-methylimidazol-4-yl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90275612
Molecular FormulaC26H27N9O2S
Molecular Weight529.63 g/mol
Exact Mass529.20
IUPAC NameN-[3-[1-(1-methylimidazol-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)cn4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C26H27N9O2S/c1-18-4-6-20(7-5-18)35-23(30-26(36)21-15-29-34-11-3-10-27-25(21)34)14-22(31-35)19-8-12-33(13-9-19)38(37)24-16-32(2)17-28-24/h3-7,10-11,14-17,19H,8-9,12-13H2,1-2H3,(H,30,36)
InChIKeyITTYFMLZDOANNM-UHFFFAOYSA-N
XLogP3.11
TPSA115.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 53.11
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-methylimidazol-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-methylimidazol-4-yl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90275612) is N-[3-[1-(1-methylimidazol-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-methylimidazol-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-methylimidazol-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)cn4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1.
What is the InChIKey of N-[3-[1-(1-methylimidazol-4-yl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ITTYFMLZDOANNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O2S/c1-18-4-6-20(7-5-18)35-23(30-26(36)21-15-29-34-11-3-10-27-25(21)34)14-22(31-35)19-8-12-33(13-9-19)38(37)24-16-32(2)17-28-24/h3-7,10-11,14-17,19H,8-9,12-13H2,1-2H3,(H,30,36).
What are the key properties of N-[3-[1-(1-methylimidazol-4-yl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[1-(1-methylimidazol-4-yl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 529.63 g/mol, XLogP of 3.11, 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-methylimidazol-4-yl)sulfinylpiperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90275612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).