5-[6-(2-chloro-4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine

C22H19ClF2N6S — CID 58688605

IUPAC5-[6-(2-chloro-4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine
SMILESCC(C)Nc1ncc(-c2cc(-c3ccc(F)cc3Cl)nc(NCc3ncccc3F)n2)s1
InChIInChI=1S/C22H19ClF2N6S/c1-12(2)29-22-28-11-20(32-22)18-9-17(14-6-5-13(24)8-15(14)23)30-21(31-18)27-10-19-16(25)4-3-7-26-19/h3-9,11-12H,10H2,1-2H3,(H,28,29)(H,27,30,31)
InChIKeyPYRPIHXHMHMQCY-UHFFFAOYSA-N
MW472.95 g/mol
LogP6.03
Rot. Bonds7

About 5-[6-(2-chloro-4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine

5-[6-(2-chloro-4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine (PubChem CID 58688605) has the molecular formula C22H19ClF2N6S and a molecular weight of 472.95 g/mol. Its IUPAC name is 5-[6-(2-chloro-4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[6-(2-chloro-4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine
PubChem CID58688605
Molecular FormulaC22H19ClF2N6S
Molecular Weight472.95 g/mol
Exact Mass472.10
IUPAC Name5-[6-(2-chloro-4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine
SMILESCC(C)Nc1ncc(-c2cc(-c3ccc(F)cc3Cl)nc(NCc3ncccc3F)n2)s1
InChIInChI=1S/C22H19ClF2N6S/c1-12(2)29-22-28-11-20(32-22)18-9-17(14-6-5-13(24)8-15(14)23)30-21(31-18)27-10-19-16(25)4-3-7-26-19/h3-9,11-12H,10H2,1-2H3,(H,28,29)(H,27,30,31)
InChIKeyPYRPIHXHMHMQCY-UHFFFAOYSA-N
XLogP6.03
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.95
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-chloro-4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine?
The IUPAC name of 5-[6-(2-chloro-4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine (CID 58688605) is 5-[6-(2-chloro-4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[6-(2-chloro-4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[6-(2-chloro-4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine is CC(C)Nc1ncc(-c2cc(-c3ccc(F)cc3Cl)nc(NCc3ncccc3F)n2)s1.
What is the InChIKey of 5-[6-(2-chloro-4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine?
The InChIKey is PYRPIHXHMHMQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N6S/c1-12(2)29-22-28-11-20(32-22)18-9-17(14-6-5-13(24)8-15(14)23)30-21(31-18)27-10-19-16(25)4-3-7-26-19/h3-9,11-12H,10H2,1-2H3,(H,28,29)(H,27,30,31).
What are the key properties of 5-[6-(2-chloro-4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine?
5-[6-(2-chloro-4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine has a molecular weight of 472.95 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-chloro-4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methylamino]pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 58688605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).