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

C27H22ClFN8O — CID 25221588

IUPACN-[4-[3-(5-chloro-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESFc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5cncc(Cl)c5)n4)cc3)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C27H22ClFN8O/c28-20-11-19(15-30-16-20)26-32-17-37(35-26)23-3-1-22(2-4-23)33-27-31-6-5-25(34-27)18-12-21(29)14-24(13-18)36-7-9-38-10-8-36/h1-6,11-17H,7-10H2,(H,31,33,34)
InChIKeyHHLJSPHNIXHKBA-UHFFFAOYSA-N
MW528.98 g/mol
LogP5.16
Rot. Bonds6

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

N-[4-[3-(5-chloro-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine (PubChem CID 25221588) has the molecular formula C27H22ClFN8O and a molecular weight of 528.98 g/mol. Its IUPAC name is N-[4-[3-(5-chloro-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[3-(5-chloro-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine
PubChem CID25221588
Molecular FormulaC27H22ClFN8O
Molecular Weight528.98 g/mol
Exact Mass528.16
IUPAC NameN-[4-[3-(5-chloro-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESFc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5cncc(Cl)c5)n4)cc3)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C27H22ClFN8O/c28-20-11-19(15-30-16-20)26-32-17-37(35-26)23-3-1-22(2-4-23)33-27-31-6-5-25(34-27)18-12-21(29)14-24(13-18)36-7-9-38-10-8-36/h1-6,11-17H,7-10H2,(H,31,33,34)
InChIKeyHHLJSPHNIXHKBA-UHFFFAOYSA-N
XLogP5.16
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.98
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(5-chloro-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine?
The IUPAC name of N-[4-[3-(5-chloro-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine (CID 25221588) is N-[4-[3-(5-chloro-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-[3-(5-chloro-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for N-[4-[3-(5-chloro-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine is Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5cncc(Cl)c5)n4)cc3)n2)cc(N2CCOCC2)c1.
What is the InChIKey of N-[4-[3-(5-chloro-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine?
The InChIKey is HHLJSPHNIXHKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN8O/c28-20-11-19(15-30-16-20)26-32-17-37(35-26)23-3-1-22(2-4-23)33-27-31-6-5-25(34-27)18-12-21(29)14-24(13-18)36-7-9-38-10-8-36/h1-6,11-17H,7-10H2,(H,31,33,34).
What are the key properties of N-[4-[3-(5-chloro-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine?
N-[4-[3-(5-chloro-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine has a molecular weight of 528.98 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(5-chloro-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 25221588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).