4-amino-N-[(Z)-1,3-diaminobut-2-enylidene]-7-(3-fluoro-3-methylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

C17H22FN7O — CID 145272298

IUPAC4-amino-N-[(Z)-1,3-diaminobut-2-enylidene]-7-(3-fluoro-3-methylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESC/C(N)=C/C(N)=N/C(=O)c1cn(C2CCC(C)(F)C2)c2ncnc(N)c12
InChIInChI=1S/C17H22FN7O/c1-9(19)5-12(20)24-16(26)11-7-25(10-3-4-17(2,18)6-10)15-13(11)14(21)22-8-23-15/h5,7-8,10H,3-4,6,19H2,1-2H3,(H2,20,24,26)(H2,21,22,23)/b9-5-
InChIKeyYSLMMZCCCRRSMH-UITAMQMPSA-N
MW359.41 g/mol
LogP1.83
Rot. Bonds3

About 4-amino-N-[(Z)-1,3-diaminobut-2-enylidene]-7-(3-fluoro-3-methylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-amino-N-[(Z)-1,3-diaminobut-2-enylidene]-7-(3-fluoro-3-methylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 145272298) has the molecular formula C17H22FN7O and a molecular weight of 359.41 g/mol. Its IUPAC name is 4-amino-N-[(Z)-1,3-diaminobut-2-enylidene]-7-(3-fluoro-3-methylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(Z)-1,3-diaminobut-2-enylidene]-7-(3-fluoro-3-methylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID145272298
Molecular FormulaC17H22FN7O
Molecular Weight359.41 g/mol
Exact Mass359.19
IUPAC Name4-amino-N-[(Z)-1,3-diaminobut-2-enylidene]-7-(3-fluoro-3-methylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESC/C(N)=C/C(N)=N/C(=O)c1cn(C2CCC(C)(F)C2)c2ncnc(N)c12
InChIInChI=1S/C17H22FN7O/c1-9(19)5-12(20)24-16(26)11-7-25(10-3-4-17(2,18)6-10)15-13(11)14(21)22-8-23-15/h5,7-8,10H,3-4,6,19H2,1-2H3,(H2,20,24,26)(H2,21,22,23)/b9-5-
InChIKeyYSLMMZCCCRRSMH-UITAMQMPSA-N
XLogP1.83
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(Z)-1,3-diaminobut-2-enylidene]-7-(3-fluoro-3-methylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-N-[(Z)-1,3-diaminobut-2-enylidene]-7-(3-fluoro-3-methylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 145272298) is 4-amino-N-[(Z)-1,3-diaminobut-2-enylidene]-7-(3-fluoro-3-methylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-N-[(Z)-1,3-diaminobut-2-enylidene]-7-(3-fluoro-3-methylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-N-[(Z)-1,3-diaminobut-2-enylidene]-7-(3-fluoro-3-methylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is C/C(N)=C/C(N)=N/C(=O)c1cn(C2CCC(C)(F)C2)c2ncnc(N)c12.
What is the InChIKey of 4-amino-N-[(Z)-1,3-diaminobut-2-enylidene]-7-(3-fluoro-3-methylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is YSLMMZCCCRRSMH-UITAMQMPSA-N. The full InChI is InChI=1S/C17H22FN7O/c1-9(19)5-12(20)24-16(26)11-7-25(10-3-4-17(2,18)6-10)15-13(11)14(21)22-8-23-15/h5,7-8,10H,3-4,6,19H2,1-2H3,(H2,20,24,26)(H2,21,22,23)/b9-5-.
What are the key properties of 4-amino-N-[(Z)-1,3-diaminobut-2-enylidene]-7-(3-fluoro-3-methylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-amino-N-[(Z)-1,3-diaminobut-2-enylidene]-7-(3-fluoro-3-methylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 359.41 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(Z)-1,3-diaminobut-2-enylidene]-7-(3-fluoro-3-methylcyclopentyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 145272298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).