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

C18H27N7O — CID 138495176

IUPAC2-[(1-tert-butylpyrazol-4-yl)amino]-4-(4-methylpent-4-enylamino)pyrimidine-5-carboxamide
SMILESC=C(C)CCCNc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O
InChIInChI=1S/C18H27N7O/c1-12(2)7-6-8-20-16-14(15(19)26)10-21-17(24-16)23-13-9-22-25(11-13)18(3,4)5/h9-11H,1,6-8H2,2-5H3,(H2,19,26)(H2,20,21,23,24)
InChIKeyHKQOGWMKKSKHIO-UHFFFAOYSA-N
MW357.46 g/mol
LogP3.04
Rot. Bonds8

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

2-[(1-tert-butylpyrazol-4-yl)amino]-4-(4-methylpent-4-enylamino)pyrimidine-5-carboxamide (PubChem CID 138495176) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(4-methylpent-4-enylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1-tert-butylpyrazol-4-yl)amino]-4-(4-methylpent-4-enylamino)pyrimidine-5-carboxamide
PubChem CID138495176
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC Name2-[(1-tert-butylpyrazol-4-yl)amino]-4-(4-methylpent-4-enylamino)pyrimidine-5-carboxamide
SMILESC=C(C)CCCNc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O
InChIInChI=1S/C18H27N7O/c1-12(2)7-6-8-20-16-14(15(19)26)10-21-17(24-16)23-13-9-22-25(11-13)18(3,4)5/h9-11H,1,6-8H2,2-5H3,(H2,19,26)(H2,20,21,23,24)
InChIKeyHKQOGWMKKSKHIO-UHFFFAOYSA-N
XLogP3.04
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.04
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(4-methylpent-4-enylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(4-methylpent-4-enylamino)pyrimidine-5-carboxamide (CID 138495176) is 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(4-methylpent-4-enylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(4-methylpent-4-enylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(4-methylpent-4-enylamino)pyrimidine-5-carboxamide is C=C(C)CCCNc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O.
What is the InChIKey of 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(4-methylpent-4-enylamino)pyrimidine-5-carboxamide?
The InChIKey is HKQOGWMKKSKHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O/c1-12(2)7-6-8-20-16-14(15(19)26)10-21-17(24-16)23-13-9-22-25(11-13)18(3,4)5/h9-11H,1,6-8H2,2-5H3,(H2,19,26)(H2,20,21,23,24).
What are the key properties of 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(4-methylpent-4-enylamino)pyrimidine-5-carboxamide?
2-[(1-tert-butylpyrazol-4-yl)amino]-4-(4-methylpent-4-enylamino)pyrimidine-5-carboxamide has a molecular weight of 357.46 g/mol, XLogP of 3.04, 8 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-(4-methylpent-4-enylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 138495176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).