4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine

C27H23FN8O — CID 25221471

IUPAC4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
SMILESFc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5ccccn5)n4)cc3)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C27H23FN8O/c28-20-15-19(16-23(17-20)35-11-13-37-14-12-35)24-8-10-30-27(33-24)32-21-4-6-22(7-5-21)36-18-31-26(34-36)25-3-1-2-9-29-25/h1-10,15-18H,11-14H2,(H,30,32,33)
InChIKeyUMNCESSBHPZBHK-UHFFFAOYSA-N
MW494.53 g/mol
LogP4.51
Rot. Bonds6

About 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine

4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 25221471) has the molecular formula C27H23FN8O and a molecular weight of 494.53 g/mol. Its IUPAC name is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
PubChem CID25221471
Molecular FormulaC27H23FN8O
Molecular Weight494.53 g/mol
Exact Mass494.20
IUPAC Name4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
SMILESFc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5ccccn5)n4)cc3)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C27H23FN8O/c28-20-15-19(16-23(17-20)35-11-13-37-14-12-35)24-8-10-30-27(33-24)32-21-4-6-22(7-5-21)36-18-31-26(34-36)25-3-1-2-9-29-25/h1-10,15-18H,11-14H2,(H,30,32,33)
InChIKeyUMNCESSBHPZBHK-UHFFFAOYSA-N
XLogP4.51
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine (CID 25221471) is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine is Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5ccccn5)n4)cc3)n2)cc(N2CCOCC2)c1.
What is the InChIKey of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is UMNCESSBHPZBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN8O/c28-20-15-19(16-23(17-20)35-11-13-37-14-12-35)24-8-10-30-27(33-24)32-21-4-6-22(7-5-21)36-18-31-26(34-36)25-3-1-2-9-29-25/h1-10,15-18H,11-14H2,(H,30,32,33).
What are the key properties of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine?
4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 494.53 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 25221471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).