N-[2-methyl-5-[1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine

C29H25F3N8O — CID 127041649

IUPACN-[2-methyl-5-[1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESCc1ccc(-c2cn(-c3cc(C(F)(F)F)ccc3N3CCOCC3)nn2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C29H25F3N8O/c1-19-4-5-20(15-24(19)36-28-34-10-8-23(35-28)21-3-2-9-33-17-21)25-18-40(38-37-25)27-16-22(29(30,31)32)6-7-26(27)39-11-13-41-14-12-39/h2-10,15-18H,11-14H2,1H3,(H,34,35,36)
InChIKeyRHYCDNNMIYNRDO-UHFFFAOYSA-N
MW558.57 g/mol
LogP5.69
Rot. Bonds6

About N-[2-methyl-5-[1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine

N-[2-methyl-5-[1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine (PubChem CID 127041649) has the molecular formula C29H25F3N8O and a molecular weight of 558.57 g/mol. Its IUPAC name is N-[2-methyl-5-[1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-methyl-5-[1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine
PubChem CID127041649
Molecular FormulaC29H25F3N8O
Molecular Weight558.57 g/mol
Exact Mass558.21
IUPAC NameN-[2-methyl-5-[1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESCc1ccc(-c2cn(-c3cc(C(F)(F)F)ccc3N3CCOCC3)nn2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C29H25F3N8O/c1-19-4-5-20(15-24(19)36-28-34-10-8-23(35-28)21-3-2-9-33-17-21)25-18-40(38-37-25)27-16-22(29(30,31)32)6-7-26(27)39-11-13-41-14-12-39/h2-10,15-18H,11-14H2,1H3,(H,34,35,36)
InChIKeyRHYCDNNMIYNRDO-UHFFFAOYSA-N
XLogP5.69
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.57
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The IUPAC name of N-[2-methyl-5-[1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine (CID 127041649) is N-[2-methyl-5-[1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-[2-methyl-5-[1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The canonical SMILES for N-[2-methyl-5-[1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine is Cc1ccc(-c2cn(-c3cc(C(F)(F)F)ccc3N3CCOCC3)nn2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[2-methyl-5-[1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The InChIKey is RHYCDNNMIYNRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N8O/c1-19-4-5-20(15-24(19)36-28-34-10-8-23(35-28)21-3-2-9-33-17-21)25-18-40(38-37-25)27-16-22(29(30,31)32)6-7-26(27)39-11-13-41-14-12-39/h2-10,15-18H,11-14H2,1H3,(H,34,35,36).
What are the key properties of N-[2-methyl-5-[1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine?
N-[2-methyl-5-[1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine has a molecular weight of 558.57 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]triazol-4-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 127041649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).