N-[1-(4-methylphenyl)-3-[1-(pyrimidin-5-ylmethyl)azetidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H23N9O — CID 90272238

IUPACN-[1-(4-methylphenyl)-3-[1-(pyrimidin-5-ylmethyl)azetidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(C3CN(Cc4cncnc4)C3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C25H23N9O/c1-17-3-5-20(6-4-17)34-23(30-25(35)21-12-29-33-8-2-7-28-24(21)33)9-22(31-34)19-14-32(15-19)13-18-10-26-16-27-11-18/h2-12,16,19H,13-15H2,1H3,(H,30,35)
InChIKeySPYZGAGFPUMUGB-UHFFFAOYSA-N
MW465.52 g/mol
LogP2.87
Rot. Bonds6

About N-[1-(4-methylphenyl)-3-[1-(pyrimidin-5-ylmethyl)azetidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-(4-methylphenyl)-3-[1-(pyrimidin-5-ylmethyl)azetidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90272238) has the molecular formula C25H23N9O and a molecular weight of 465.52 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)-3-[1-(pyrimidin-5-ylmethyl)azetidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)-3-[1-(pyrimidin-5-ylmethyl)azetidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90272238
Molecular FormulaC25H23N9O
Molecular Weight465.52 g/mol
Exact Mass465.20
IUPAC NameN-[1-(4-methylphenyl)-3-[1-(pyrimidin-5-ylmethyl)azetidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-n2nc(C3CN(Cc4cncnc4)C3)cc2NC(=O)c2cnn3cccnc23)cc1
InChIInChI=1S/C25H23N9O/c1-17-3-5-20(6-4-17)34-23(30-25(35)21-12-29-33-8-2-7-28-24(21)33)9-22(31-34)19-14-32(15-19)13-18-10-26-16-27-11-18/h2-12,16,19H,13-15H2,1H3,(H,30,35)
InChIKeySPYZGAGFPUMUGB-UHFFFAOYSA-N
XLogP2.87
TPSA106.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)-3-[1-(pyrimidin-5-ylmethyl)azetidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-(4-methylphenyl)-3-[1-(pyrimidin-5-ylmethyl)azetidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90272238) is N-[1-(4-methylphenyl)-3-[1-(pyrimidin-5-ylmethyl)azetidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-(4-methylphenyl)-3-[1-(pyrimidin-5-ylmethyl)azetidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-(4-methylphenyl)-3-[1-(pyrimidin-5-ylmethyl)azetidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(-n2nc(C3CN(Cc4cncnc4)C3)cc2NC(=O)c2cnn3cccnc23)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)-3-[1-(pyrimidin-5-ylmethyl)azetidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SPYZGAGFPUMUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N9O/c1-17-3-5-20(6-4-17)34-23(30-25(35)21-12-29-33-8-2-7-28-24(21)33)9-22(31-34)19-14-32(15-19)13-18-10-26-16-27-11-18/h2-12,16,19H,13-15H2,1H3,(H,30,35).
What are the key properties of N-[1-(4-methylphenyl)-3-[1-(pyrimidin-5-ylmethyl)azetidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-(4-methylphenyl)-3-[1-(pyrimidin-5-ylmethyl)azetidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 465.52 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)-3-[1-(pyrimidin-5-ylmethyl)azetidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90272238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).