4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide

C21H23F2N7O — CID 152976671

IUPAC4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide
SMILESCc1cc(C)n(-c2cc(N3CCNC(C(N)=O)C3)nc(Cc3ccc(F)cc3F)n2)n1
InChIInChI=1S/C21H23F2N7O/c1-12-7-13(2)30(28-12)20-10-19(29-6-5-25-17(11-29)21(24)31)26-18(27-20)8-14-3-4-15(22)9-16(14)23/h3-4,7,9-10,17,25H,5-6,8,11H2,1-2H3,(H2,24,31)
InChIKeyUTNWQFHBDFSZCM-UHFFFAOYSA-N
MW427.46 g/mol
LogP1.41
Rot. Bonds5

About 4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide

4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide (PubChem CID 152976671) has the molecular formula C21H23F2N7O and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide
PubChem CID152976671
Molecular FormulaC21H23F2N7O
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide
SMILESCc1cc(C)n(-c2cc(N3CCNC(C(N)=O)C3)nc(Cc3ccc(F)cc3F)n2)n1
InChIInChI=1S/C21H23F2N7O/c1-12-7-13(2)30(28-12)20-10-19(29-6-5-25-17(11-29)21(24)31)26-18(27-20)8-14-3-4-15(22)9-16(14)23/h3-4,7,9-10,17,25H,5-6,8,11H2,1-2H3,(H2,24,31)
InChIKeyUTNWQFHBDFSZCM-UHFFFAOYSA-N
XLogP1.41
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[6-(dimethylamino)pyridin-2-yl]pyrimidin-4-yl]acetamide
CID 25138086
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[6-(pyrrolidin-1-yl)pyridin-2-yl]pyrimidin-4-yl]acetamide
CID 25138087
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[6-(piperidin-1-yl)pyridin-2-yl]pyrimidin-4-yl]acetamide
CID 25138088
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]pyrimidin-4-yl]acetamide
CID 25138090
1[2(3Fluorophenyl)5H,6H,7H,8Hpyrazolo[3,2b]quinazolin9yl]piperazine (Inh 6)
CID 1441765
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-phenylpyrimidin-4-yl]acetamide
CID 25138072
3-(4-fluorophenyl)-2,5-dimethyl-N-[3-(morpholin-4-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 647327
2-[(4-Methyl-1-piperazinyl)carbonyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1015601
N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
CID 155804588
N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
CID 162643507
N-[4-[(E)-2-[4-[(5-ethyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
CID 162650418
N-[4-[(E)-2-[4-(4-methylpiperazin-1-yl)-6-[[5-(2-methylpropyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]ethenyl]phenyl]prop-2-enamide
CID 162659692

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide?
The IUPAC name of 4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide (CID 152976671) is 4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide.
What is the SMILES notation for 4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide?
The canonical SMILES for 4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide is Cc1cc(C)n(-c2cc(N3CCNC(C(N)=O)C3)nc(Cc3ccc(F)cc3F)n2)n1.
What is the InChIKey of 4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide?
The InChIKey is UTNWQFHBDFSZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N7O/c1-12-7-13(2)30(28-12)20-10-19(29-6-5-25-17(11-29)21(24)31)26-18(27-20)8-14-3-4-15(22)9-16(14)23/h3-4,7,9-10,17,25H,5-6,8,11H2,1-2H3,(H2,24,31).
What are the key properties of 4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide?
4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,4-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-2-carboxamide is sourced from PubChem (CID 152976671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).