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

C28H25FN8O2 — CID 25222484

IUPAC4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(3-methoxy-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
SMILESCOc1cccnc1-c1ncn(-c2ccc(Nc3nccc(-c4cc(F)cc(N5CCOCC5)c4)n3)cc2)n1
InChIInChI=1S/C28H25FN8O2/c1-38-25-3-2-9-30-26(25)27-32-18-37(35-27)22-6-4-21(5-7-22)33-28-31-10-8-24(34-28)19-15-20(29)17-23(16-19)36-11-13-39-14-12-36/h2-10,15-18H,11-14H2,1H3,(H,31,33,34)
InChIKeySBKXBSFLEDHHFS-UHFFFAOYSA-N
MW524.56 g/mol
LogP4.51
Rot. Bonds7

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

4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(3-methoxy-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 25222484) has the molecular formula C28H25FN8O2 and a molecular weight of 524.56 g/mol. Its IUPAC name is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(3-methoxy-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(3-methoxy-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
PubChem CID25222484
Molecular FormulaC28H25FN8O2
Molecular Weight524.56 g/mol
Exact Mass524.21
IUPAC Name4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(3-methoxy-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
SMILESCOc1cccnc1-c1ncn(-c2ccc(Nc3nccc(-c4cc(F)cc(N5CCOCC5)c4)n3)cc2)n1
InChIInChI=1S/C28H25FN8O2/c1-38-25-3-2-9-30-26(25)27-32-18-37(35-27)22-6-4-21(5-7-22)33-28-31-10-8-24(34-28)19-15-20(29)17-23(16-19)36-11-13-39-14-12-36/h2-10,15-18H,11-14H2,1H3,(H,31,33,34)
InChIKeySBKXBSFLEDHHFS-UHFFFAOYSA-N
XLogP4.51
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.56
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(3-methoxy-2-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-(3-methoxy-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (CID 25222484) is 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(3-methoxy-2-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-(3-methoxy-2-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-(3-methoxy-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is COc1cccnc1-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-(3-methoxy-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
The InChIKey is SBKXBSFLEDHHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN8O2/c1-38-25-3-2-9-30-26(25)27-32-18-37(35-27)22-6-4-21(5-7-22)33-28-31-10-8-24(34-28)19-15-20(29)17-23(16-19)36-11-13-39-14-12-36/h2-10,15-18H,11-14H2,1H3,(H,31,33,34).
What are the key properties of 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(3-methoxy-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?
4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(3-methoxy-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 524.56 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-morpholin-4-ylphenyl)-N-[4-[3-(3-methoxy-2-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 25222484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).