2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine

C27H25F3N6O2 — CID 25071906

IUPAC2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine
SMILESCOc1cc(N2CCOCC2)ccc1Nc1cc(Nc2ccccc2-c2ncccn2)c(C(F)(F)F)cn1
InChIInChI=1S/C27H25F3N6O2/c1-37-24-15-18(36-11-13-38-14-12-36)7-8-22(24)35-25-16-23(20(17-33-25)27(28,29)30)34-21-6-3-2-5-19(21)26-31-9-4-10-32-26/h2-10,15-17H,11-14H2,1H3,(H2,33,34,35)
InChIKeyKPWJZRQNNFFNJZ-UHFFFAOYSA-N
MW522.53 g/mol
LogP5.89
Rot. Bonds7

About 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine

2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine (PubChem CID 25071906) has the molecular formula C27H25F3N6O2 and a molecular weight of 522.53 g/mol. Its IUPAC name is 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine
PubChem CID25071906
Molecular FormulaC27H25F3N6O2
Molecular Weight522.53 g/mol
Exact Mass522.20
IUPAC Name2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine
SMILESCOc1cc(N2CCOCC2)ccc1Nc1cc(Nc2ccccc2-c2ncccn2)c(C(F)(F)F)cn1
InChIInChI=1S/C27H25F3N6O2/c1-37-24-15-18(36-11-13-38-14-12-36)7-8-22(24)35-25-16-23(20(17-33-25)27(28,29)30)34-21-6-3-2-5-19(21)26-31-9-4-10-32-26/h2-10,15-17H,11-14H2,1H3,(H2,33,34,35)
InChIKeyKPWJZRQNNFFNJZ-UHFFFAOYSA-N
XLogP5.89
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine?
The IUPAC name of 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine (CID 25071906) is 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine.
What is the SMILES notation for 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine?
The canonical SMILES for 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine is COc1cc(N2CCOCC2)ccc1Nc1cc(Nc2ccccc2-c2ncccn2)c(C(F)(F)F)cn1.
What is the InChIKey of 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine?
The InChIKey is KPWJZRQNNFFNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2/c1-37-24-15-18(36-11-13-38-14-12-36)7-8-22(24)35-25-16-23(20(17-33-25)27(28,29)30)34-21-6-3-2-5-19(21)26-31-9-4-10-32-26/h2-10,15-17H,11-14H2,1H3,(H2,33,34,35).
What are the key properties of 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine?
2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine has a molecular weight of 522.53 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine is sourced from PubChem (CID 25071906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).