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

C27H24N8O — CID 44627683

IUPAC4-(3-morpholin-4-ylphenyl)-N-[4-(3-pyridin-3-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
SMILESc1cncc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)c1
InChIInChI=1S/C27H24N8O/c1-3-20(17-24(5-1)34-13-15-36-16-14-34)25-10-12-29-27(32-25)31-22-6-8-23(9-7-22)35-19-30-26(33-35)21-4-2-11-28-18-21/h1-12,17-19H,13-16H2,(H,29,31,32)
InChIKeyUNWYPVDZMQJENJ-UHFFFAOYSA-N
MW476.54 g/mol
LogP4.37
Rot. Bonds6

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

4-(3-morpholin-4-ylphenyl)-N-[4-(3-pyridin-3-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 44627683) has the molecular formula C27H24N8O and a molecular weight of 476.54 g/mol. Its IUPAC name is 4-(3-morpholin-4-ylphenyl)-N-[4-(3-pyridin-3-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-morpholin-4-ylphenyl)-N-[4-(3-pyridin-3-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
PubChem CID44627683
Molecular FormulaC27H24N8O
Molecular Weight476.54 g/mol
Exact Mass476.21
IUPAC Name4-(3-morpholin-4-ylphenyl)-N-[4-(3-pyridin-3-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
SMILESc1cncc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)c1
InChIInChI=1S/C27H24N8O/c1-3-20(17-24(5-1)34-13-15-36-16-14-34)25-10-12-29-27(32-25)31-22-6-8-23(9-7-22)35-19-30-26(33-35)21-4-2-11-28-18-21/h1-12,17-19H,13-16H2,(H,29,31,32)
InChIKeyUNWYPVDZMQJENJ-UHFFFAOYSA-N
XLogP4.37
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(3-morpholin-4-ylphenyl)-N-[4-(3-pyridin-3-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(3-morpholin-4-ylphenyl)-N-[4-(3-pyridin-3-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine (CID 44627683) is 4-(3-morpholin-4-ylphenyl)-N-[4-(3-pyridin-3-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-morpholin-4-ylphenyl)-N-[4-(3-pyridin-3-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-morpholin-4-ylphenyl)-N-[4-(3-pyridin-3-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine is c1cncc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)c1.
What is the InChIKey of 4-(3-morpholin-4-ylphenyl)-N-[4-(3-pyridin-3-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is UNWYPVDZMQJENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8O/c1-3-20(17-24(5-1)34-13-15-36-16-14-34)25-10-12-29-27(32-25)31-22-6-8-23(9-7-22)35-19-30-26(33-35)21-4-2-11-28-18-21/h1-12,17-19H,13-16H2,(H,29,31,32).
What are the key properties of 4-(3-morpholin-4-ylphenyl)-N-[4-(3-pyridin-3-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine?
4-(3-morpholin-4-ylphenyl)-N-[4-(3-pyridin-3-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 476.54 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-morpholin-4-ylphenyl)-N-[4-(3-pyridin-3-yl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 44627683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).