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

C28H25FN8O — CID 25221468

IUPAC4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
SMILESCc1ccncc1-c1ncn(-c2ccc(Nc3nccc(-c4cc(F)cc(N5CCOCC5)c4)n3)cc2)n1
InChIInChI=1S/C28H25FN8O/c1-19-6-8-30-17-25(19)27-32-18-37(35-27)23-4-2-22(3-5-23)33-28-31-9-7-26(34-28)20-14-21(29)16-24(15-20)36-10-12-38-13-11-36/h2-9,14-18H,10-13H2,1H3,(H,31,33,34)
InChIKeyMGXZMDYGUYDKIK-UHFFFAOYSA-N
MW508.56 g/mol
LogP4.81
Rot. Bonds6

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

4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 25221468) has the molecular formula C28H25FN8O and a molecular weight of 508.56 g/mol. Its IUPAC name is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
PubChem CID25221468
Molecular FormulaC28H25FN8O
Molecular Weight508.56 g/mol
Exact Mass508.21
IUPAC Name4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
SMILESCc1ccncc1-c1ncn(-c2ccc(Nc3nccc(-c4cc(F)cc(N5CCOCC5)c4)n3)cc2)n1
InChIInChI=1S/C28H25FN8O/c1-19-6-8-30-17-25(19)27-32-18-37(35-27)23-4-2-22(3-5-23)33-28-31-9-7-26(34-28)20-14-21(29)16-24(15-20)36-10-12-38-13-11-36/h2-9,14-18H,10-13H2,1H3,(H,31,33,34)
InChIKeyMGXZMDYGUYDKIK-UHFFFAOYSA-N
XLogP4.81
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 54.81
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-(4-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (CID 25221468) is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-3-pyridinyl)-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-(4-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is Cc1ccncc1-c1ncn(-c2ccc(Nc3nccc(-c4cc(F)cc(N5CCOCC5)c4)n3)cc2)n1.
What is the InChIKey of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The InChIKey is MGXZMDYGUYDKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN8O/c1-19-6-8-30-17-25(19)27-32-18-37(35-27)23-4-2-22(3-5-23)33-28-31-9-7-26(34-28)20-14-21(29)16-24(15-20)36-10-12-38-13-11-36/h2-9,14-18H,10-13H2,1H3,(H,31,33,34).
What are the key properties of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(4-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 508.56 g/mol, XLogP of 4.81, 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-(4-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 25221468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).