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

C18H25N7O2 — CID 148869096

IUPAC4-(3-methylbut-2-enylamino)-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
SMILESCC(C)=CCNc1nc(Nc2cnn(C3CCOCC3)c2)ncc1C(N)=O
InChIInChI=1S/C18H25N7O2/c1-12(2)3-6-20-17-15(16(19)26)10-21-18(24-17)23-13-9-22-25(11-13)14-4-7-27-8-5-14/h3,9-11,14H,4-8H2,1-2H3,(H2,19,26)(H2,20,21,23,24)
InChIKeyPAUPDPYCECRDAU-UHFFFAOYSA-N
MW371.45 g/mol
LogP2.25
Rot. Bonds7

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

4-(3-methylbut-2-enylamino)-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 148869096) has the molecular formula C18H25N7O2 and a molecular weight of 371.45 g/mol. Its IUPAC name is 4-(3-methylbut-2-enylamino)-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(3-methylbut-2-enylamino)-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
PubChem CID148869096
Molecular FormulaC18H25N7O2
Molecular Weight371.45 g/mol
Exact Mass371.21
IUPAC Name4-(3-methylbut-2-enylamino)-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
SMILESCC(C)=CCNc1nc(Nc2cnn(C3CCOCC3)c2)ncc1C(N)=O
InChIInChI=1S/C18H25N7O2/c1-12(2)3-6-20-17-15(16(19)26)10-21-18(24-17)23-13-9-22-25(11-13)14-4-7-27-8-5-14/h3,9-11,14H,4-8H2,1-2H3,(H2,19,26)(H2,20,21,23,24)
InChIKeyPAUPDPYCECRDAU-UHFFFAOYSA-N
XLogP2.25
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 4-(3-methylbut-2-enylamino)-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(3-methylbut-2-enylamino)-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (CID 148869096) is 4-(3-methylbut-2-enylamino)-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(3-methylbut-2-enylamino)-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(3-methylbut-2-enylamino)-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide is CC(C)=CCNc1nc(Nc2cnn(C3CCOCC3)c2)ncc1C(N)=O.
What is the InChIKey of 4-(3-methylbut-2-enylamino)-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is PAUPDPYCECRDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O2/c1-12(2)3-6-20-17-15(16(19)26)10-21-18(24-17)23-13-9-22-25(11-13)14-4-7-27-8-5-14/h3,9-11,14H,4-8H2,1-2H3,(H2,19,26)(H2,20,21,23,24).
What are the key properties of 4-(3-methylbut-2-enylamino)-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
4-(3-methylbut-2-enylamino)-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 371.45 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-2-enylamino)-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 148869096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).