4-(but-3-enylamino)-2-[(1-tert-butylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

C16H23N7O — CID 138495224

IUPAC4-(but-3-enylamino)-2-[(1-tert-butylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESC=CCCNc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O
InChIInChI=1S/C16H23N7O/c1-5-6-7-18-14-12(13(17)24)9-19-15(22-14)21-11-8-20-23(10-11)16(2,3)4/h5,8-10H,1,6-7H2,2-4H3,(H2,17,24)(H2,18,19,21,22)
InChIKeyZRXLPNLNLQWRHH-UHFFFAOYSA-N
MW329.41 g/mol
LogP2.26
Rot. Bonds7

About 4-(but-3-enylamino)-2-[(1-tert-butylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

4-(but-3-enylamino)-2-[(1-tert-butylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (PubChem CID 138495224) has the molecular formula C16H23N7O and a molecular weight of 329.41 g/mol. Its IUPAC name is 4-(but-3-enylamino)-2-[(1-tert-butylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(but-3-enylamino)-2-[(1-tert-butylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
PubChem CID138495224
Molecular FormulaC16H23N7O
Molecular Weight329.41 g/mol
Exact Mass329.20
IUPAC Name4-(but-3-enylamino)-2-[(1-tert-butylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESC=CCCNc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O
InChIInChI=1S/C16H23N7O/c1-5-6-7-18-14-12(13(17)24)9-19-15(22-14)21-11-8-20-23(10-11)16(2,3)4/h5,8-10H,1,6-7H2,2-4H3,(H2,17,24)(H2,18,19,21,22)
InChIKeyZRXLPNLNLQWRHH-UHFFFAOYSA-N
XLogP2.26
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1-tert-butylpyrazol-4-yl)methyl]-4-(pent-4-enylamino)pyrimidine-5-carboxamide
CID 160771759
4-(but-3-enylamino)-2-chloropyrimidine-5-carboxamide
CID 138495192
2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-chloro-6-fluoroanilino)pyrimidine-5-carboxamide
CID 165112363
2-[(1-ethylpyrazol-4-yl)amino]-4-(2-methoxyethylamino)pyrimidine-5-carboxamide
CID 165112238
2-[(1-ethylpyrazol-4-yl)amino]-4-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidine-5-carboxamide
CID 165112309
2-[(1-tert-butylpyrazol-4-yl)amino]-4-[[(Z)-pent-2-enyl]amino]pyrimidine-5-carbaldehyde
CID 138495188
4-[(4-hydroxyphenyl)methylamino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
CID 154628243
4-[(2,3-dichlorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
CID 165112275
2-[(1-ethylpyrazol-4-yl)amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide
CID 165112300
2-[(1-ethylpyrazol-4-yl)amino]-4-[[(2S)-2-phenylpropyl]amino]pyrimidine-5-carboxamide
CID 165112333
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(4-oxobutylamino)pyrimidine-5-carboxamide
CID 143902035
2-[(1-methylpyrazol-4-yl)amino]-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carboxamide
CID 154628208

Frequently Asked Questions

What is the IUPAC name of 4-(but-3-enylamino)-2-[(1-tert-butylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(but-3-enylamino)-2-[(1-tert-butylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (CID 138495224) is 4-(but-3-enylamino)-2-[(1-tert-butylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(but-3-enylamino)-2-[(1-tert-butylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(but-3-enylamino)-2-[(1-tert-butylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is C=CCCNc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O.
What is the InChIKey of 4-(but-3-enylamino)-2-[(1-tert-butylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is ZRXLPNLNLQWRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O/c1-5-6-7-18-14-12(13(17)24)9-19-15(22-14)21-11-8-20-23(10-11)16(2,3)4/h5,8-10H,1,6-7H2,2-4H3,(H2,17,24)(H2,18,19,21,22).
What are the key properties of 4-(but-3-enylamino)-2-[(1-tert-butylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
4-(but-3-enylamino)-2-[(1-tert-butylpyrazol-4-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 329.41 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-3-enylamino)-2-[(1-tert-butylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 138495224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).