2-[1-[(4-fluoro-1-azacyclohepta-2,4,6,7-tetraen-3-yl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine

C17H12FN7S — CID 129169679

IUPAC2-[1-[(4-fluoro-1-azacyclohepta-2,4,6,7-tetraen-3-yl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine
SMILESNc1ccnc(-c2cc(-c3nccs3)n(CC3=CN=C=CC=C3F)n2)n1
InChIInChI=1S/C17H12FN7S/c18-12-2-1-4-20-9-11(12)10-25-14(17-22-6-7-26-17)8-13(24-25)16-21-5-3-15(19)23-16/h1-3,5-9H,10H2,(H2,19,21,23)
InChIKeyAPPWXLRZMQPYRN-UHFFFAOYSA-N
MW365.40 g/mol
LogP3.02
Rot. Bonds4

About 2-[1-[(4-fluoro-1-azacyclohepta-2,4,6,7-tetraen-3-yl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine

2-[1-[(4-fluoro-1-azacyclohepta-2,4,6,7-tetraen-3-yl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine (PubChem CID 129169679) has the molecular formula C17H12FN7S and a molecular weight of 365.40 g/mol. Its IUPAC name is 2-[1-[(4-fluoro-1-azacyclohepta-2,4,6,7-tetraen-3-yl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[(4-fluoro-1-azacyclohepta-2,4,6,7-tetraen-3-yl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine
PubChem CID129169679
Molecular FormulaC17H12FN7S
Molecular Weight365.40 g/mol
Exact Mass365.09
IUPAC Name2-[1-[(4-fluoro-1-azacyclohepta-2,4,6,7-tetraen-3-yl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine
SMILESNc1ccnc(-c2cc(-c3nccs3)n(CC3=CN=C=CC=C3F)n2)n1
InChIInChI=1S/C17H12FN7S/c18-12-2-1-4-20-9-11(12)10-25-14(17-22-6-7-26-17)8-13(24-25)16-21-5-3-15(19)23-16/h1-3,5-9H,10H2,(H2,19,21,23)
InChIKeyAPPWXLRZMQPYRN-UHFFFAOYSA-N
XLogP3.02
TPSA94.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-[(4-fluoro-1-azacyclohepta-2,4,6,7-tetraen-3-yl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluoro-1-azacyclohepta-2,4,6,7-tetraen-3-yl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine?
The IUPAC name of 2-[1-[(4-fluoro-1-azacyclohepta-2,4,6,7-tetraen-3-yl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine (CID 129169679) is 2-[1-[(4-fluoro-1-azacyclohepta-2,4,6,7-tetraen-3-yl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-[1-[(4-fluoro-1-azacyclohepta-2,4,6,7-tetraen-3-yl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine?
The canonical SMILES for 2-[1-[(4-fluoro-1-azacyclohepta-2,4,6,7-tetraen-3-yl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine is Nc1ccnc(-c2cc(-c3nccs3)n(CC3=CN=C=CC=C3F)n2)n1.
What is the InChIKey of 2-[1-[(4-fluoro-1-azacyclohepta-2,4,6,7-tetraen-3-yl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine?
The InChIKey is APPWXLRZMQPYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN7S/c18-12-2-1-4-20-9-11(12)10-25-14(17-22-6-7-26-17)8-13(24-25)16-21-5-3-15(19)23-16/h1-3,5-9H,10H2,(H2,19,21,23).
What are the key properties of 2-[1-[(4-fluoro-1-azacyclohepta-2,4,6,7-tetraen-3-yl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine?
2-[1-[(4-fluoro-1-azacyclohepta-2,4,6,7-tetraen-3-yl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine has a molecular weight of 365.40 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluoro-1-azacyclohepta-2,4,6,7-tetraen-3-yl)methyl]-5-(1,3-thiazol-2-yl)pyrazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 129169679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).