N-[1-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

C25H23N9O3S — CID 135237448

IUPACN-[1-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(C(=O)N(C)C)nc4-c4ncccn4)cs3)cn2)cc1
InChIInChI=1S/C25H23N9O3S/c1-32(2)25(36)34-14-19(21(31-34)22-26-9-4-10-27-22)29-23(35)20-15-38-24(30-20)17-11-28-33(13-17)12-16-5-7-18(37-3)8-6-16/h4-11,13-15H,12H2,1-3H3,(H,29,35)
InChIKeyUXUCPOJPRSNZEF-UHFFFAOYSA-N
MW529.59 g/mol
LogP3.50
Rot. Bonds7

About N-[1-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

N-[1-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 135237448) has the molecular formula C25H23N9O3S and a molecular weight of 529.59 g/mol. Its IUPAC name is N-[1-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID135237448
Molecular FormulaC25H23N9O3S
Molecular Weight529.59 g/mol
Exact Mass529.16
IUPAC NameN-[1-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(C(=O)N(C)C)nc4-c4ncccn4)cs3)cn2)cc1
InChIInChI=1S/C25H23N9O3S/c1-32(2)25(36)34-14-19(21(31-34)22-26-9-4-10-27-22)29-23(35)20-15-38-24(30-20)17-11-28-33(13-17)12-16-5-7-18(37-3)8-6-16/h4-11,13-15H,12H2,1-3H3,(H,29,35)
InChIKeyUXUCPOJPRSNZEF-UHFFFAOYSA-N
XLogP3.50
TPSA132.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.59
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[1-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 135237448) is N-[1-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is COc1ccc(Cn2cc(-c3nc(C(=O)Nc4cn(C(=O)N(C)C)nc4-c4ncccn4)cs3)cn2)cc1.
What is the InChIKey of N-[1-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is UXUCPOJPRSNZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N9O3S/c1-32(2)25(36)34-14-19(21(31-34)22-26-9-4-10-27-22)29-23(35)20-15-38-24(30-20)17-11-28-33(13-17)12-16-5-7-18(37-3)8-6-16/h4-11,13-15H,12H2,1-3H3,(H,29,35).
What are the key properties of N-[1-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
N-[1-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 529.59 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dimethylcarbamoyl)-3-pyrimidin-2-ylpyrazol-4-yl]-2-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 135237448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).