4-(3,3-dimethylbutylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

C16H25N7O — CID 165112232

IUPAC4-(3,3-dimethylbutylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCCn1cc(Nc2ncc(C(N)=O)c(NCCC(C)(C)C)n2)cn1
InChIInChI=1S/C16H25N7O/c1-5-23-10-11(8-20-23)21-15-19-9-12(13(17)24)14(22-15)18-7-6-16(2,3)4/h8-10H,5-7H2,1-4H3,(H2,17,24)(H2,18,19,21,22)
InChIKeyWSYJETCKJSOPFZ-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.38
Rot. Bonds7

About 4-(3,3-dimethylbutylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

4-(3,3-dimethylbutylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (PubChem CID 165112232) has the molecular formula C16H25N7O and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-(3,3-dimethylbutylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(3,3-dimethylbutylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
PubChem CID165112232
Molecular FormulaC16H25N7O
Molecular Weight331.42 g/mol
Exact Mass331.21
IUPAC Name4-(3,3-dimethylbutylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCCn1cc(Nc2ncc(C(N)=O)c(NCCC(C)(C)C)n2)cn1
InChIInChI=1S/C16H25N7O/c1-5-23-10-11(8-20-23)21-15-19-9-12(13(17)24)14(22-15)18-7-6-16(2,3)4/h8-10H,5-7H2,1-4H3,(H2,17,24)(H2,18,19,21,22)
InChIKeyWSYJETCKJSOPFZ-UHFFFAOYSA-N
XLogP2.38
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Jak1/tyk2-IN-4
CID 162351808
8-[5-Methyl-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 162351819
8-[5-Methyl-2-[[1-(trideuteriomethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 166632362
US11344549, Example 233
CID 148869096
US11344549, Example 235
CID 149003214
US11344549, Example 18
CID 165112231
US11344549, Example 29
CID 165112242
US11344549, Example 30
CID 165112243
US9579320, Example 189
CID 57471978
US11344549, Example 244
CID 138495176
US11344549, Example 8
CID 138495182
US11344549, Example 230
CID 138495187

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(3,3-dimethylbutylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (CID 165112232) is 4-(3,3-dimethylbutylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(3,3-dimethylbutylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(3,3-dimethylbutylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is CCn1cc(Nc2ncc(C(N)=O)c(NCCC(C)(C)C)n2)cn1.
What is the InChIKey of 4-(3,3-dimethylbutylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is WSYJETCKJSOPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O/c1-5-23-10-11(8-20-23)21-15-19-9-12(13(17)24)14(22-15)18-7-6-16(2,3)4/h8-10H,5-7H2,1-4H3,(H2,17,24)(H2,18,19,21,22).
What are the key properties of 4-(3,3-dimethylbutylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
4-(3,3-dimethylbutylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutylamino)-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 165112232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).