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

C17H25N7O — CID 138495187

IUPAC2-[(1-tert-butylpyrazol-4-yl)amino]-4-(3-methylbut-2-enylamino)pyrimidine-5-carboxamide
SMILESCC(C)=CCNc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O
InChIInChI=1S/C17H25N7O/c1-11(2)6-7-19-15-13(14(18)25)9-20-16(23-15)22-12-8-21-24(10-12)17(3,4)5/h6,8-10H,7H2,1-5H3,(H2,18,25)(H2,19,20,22,23)
InChIKeyRRARJNZZFLWJJZ-UHFFFAOYSA-N
MW343.44 g/mol
LogP2.65
Rot. Bonds6

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

2-[(1-tert-butylpyrazol-4-yl)amino]-4-(3-methylbut-2-enylamino)pyrimidine-5-carboxamide (PubChem CID 138495187) has the molecular formula C17H25N7O and a molecular weight of 343.44 g/mol. Its IUPAC name is 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(3-methylbut-2-enylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1-tert-butylpyrazol-4-yl)amino]-4-(3-methylbut-2-enylamino)pyrimidine-5-carboxamide
PubChem CID138495187
Molecular FormulaC17H25N7O
Molecular Weight343.44 g/mol
Exact Mass343.21
IUPAC Name2-[(1-tert-butylpyrazol-4-yl)amino]-4-(3-methylbut-2-enylamino)pyrimidine-5-carboxamide
SMILESCC(C)=CCNc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O
InChIInChI=1S/C17H25N7O/c1-11(2)6-7-19-15-13(14(18)25)9-20-16(23-15)22-12-8-21-24(10-12)17(3,4)5/h6,8-10H,7H2,1-5H3,(H2,18,25)(H2,19,20,22,23)
InChIKeyRRARJNZZFLWJJZ-UHFFFAOYSA-N
XLogP2.65
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(3-methylbut-2-enylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(3-methylbut-2-enylamino)pyrimidine-5-carboxamide (CID 138495187) is 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(3-methylbut-2-enylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(3-methylbut-2-enylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(3-methylbut-2-enylamino)pyrimidine-5-carboxamide is CC(C)=CCNc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O.
What is the InChIKey of 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(3-methylbut-2-enylamino)pyrimidine-5-carboxamide?
The InChIKey is RRARJNZZFLWJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O/c1-11(2)6-7-19-15-13(14(18)25)9-20-16(23-15)22-12-8-21-24(10-12)17(3,4)5/h6,8-10H,7H2,1-5H3,(H2,18,25)(H2,19,20,22,23).
What are the key properties of 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(3-methylbut-2-enylamino)pyrimidine-5-carboxamide?
2-[(1-tert-butylpyrazol-4-yl)amino]-4-(3-methylbut-2-enylamino)pyrimidine-5-carboxamide has a molecular weight of 343.44 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(3-methylbut-2-enylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 138495187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).