4-[6-chloro-4-[difluoro(phenyl)methyl]-2-pyridinyl]morpholine;5-[4-[difluoro(phenyl)methyl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-amine

C36H34ClF4N7O2 — CID 158459252

IUPAC4-[6-chloro-4-[difluoro(phenyl)methyl]-2-pyridinyl]morpholine;5-[4-[difluoro(phenyl)methyl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-amine
SMILESFC(F)(c1ccccc1)c1cc(Cl)nc(N2CCOCC2)c1.Nc1ncc(-c2cc(C(F)(F)c3ccccc3)cc(N3CCOCC3)n2)cn1
InChIInChI=1S/C20H19F2N5O.C16H15ClF2N2O/c21-20(22,15-4-2-1-3-5-15)16-10-17(14-12-24-19(23)25-13-14)26-18(11-16)27-6-8-28-9-7-27;17-14-10-13(16(18,19)12-4-2-1-3-5-12)11-15(20-14)21-6-8-22-9-7-21/h1-5,10-13H,6-9H2,(H2,23,24,25);1-5,10-11H,6-9H2
InChIKeyHEYRTZGGHADKRY-UHFFFAOYSA-N
MW708.16 g/mol
LogP6.81
Rot. Bonds7

About 4-[6-chloro-4-[difluoro(phenyl)methyl]-2-pyridinyl]morpholine;5-[4-[difluoro(phenyl)methyl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-amine

4-[6-chloro-4-[difluoro(phenyl)methyl]-2-pyridinyl]morpholine;5-[4-[difluoro(phenyl)methyl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-amine (PubChem CID 158459252) has the molecular formula C36H34ClF4N7O2 and a molecular weight of 708.16 g/mol. Its IUPAC name is 4-[6-chloro-4-[difluoro(phenyl)methyl]-2-pyridinyl]morpholine;5-[4-[difluoro(phenyl)methyl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-chloro-4-[difluoro(phenyl)methyl]-2-pyridinyl]morpholine;5-[4-[difluoro(phenyl)methyl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-amine
PubChem CID158459252
Molecular FormulaC36H34ClF4N7O2
Molecular Weight708.16 g/mol
Exact Mass707.24
IUPAC Name4-[6-chloro-4-[difluoro(phenyl)methyl]-2-pyridinyl]morpholine;5-[4-[difluoro(phenyl)methyl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-amine
SMILESFC(F)(c1ccccc1)c1cc(Cl)nc(N2CCOCC2)c1.Nc1ncc(-c2cc(C(F)(F)c3ccccc3)cc(N3CCOCC3)n2)cn1
InChIInChI=1S/C20H19F2N5O.C16H15ClF2N2O/c21-20(22,15-4-2-1-3-5-15)16-10-17(14-12-24-19(23)25-13-14)26-18(11-16)27-6-8-28-9-7-27;17-14-10-13(16(18,19)12-4-2-1-3-5-12)11-15(20-14)21-6-8-22-9-7-21/h1-5,10-13H,6-9H2,(H2,23,24,25);1-5,10-11H,6-9H2
InChIKeyHEYRTZGGHADKRY-UHFFFAOYSA-N
XLogP6.81
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.16
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Buparlisib
CID 16654980
5-(4-Chlorophenyl)-6-{6-[(2-methoxyethyl)methylamino]pyridin-3-ylethynyl}pyrimidin-4-ylamine
CID 44423525
N-(3-chlorophenyl)-4-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-2-amine
CID 19689599
2-morpholino-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 24783656
5-(2,5-Dichloro-phenyl)-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44381594
5-(2,3-Dichloro-phenyl)-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44381607
7-(6-Morpholin-4-yl-pyridin-3-yl)-5-pyridin-3-yl-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44381672
5-(3-Chloro-phenyl)-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44381673
4-Chloro-5-(2,6-di-4-morpholinyl-4-pyrimidinyl)-2-pyridinamine
CID 59507602
N-[6-(6-amino-4-chloro-3-pyridinyl)-2-(4-morpholinyl)-4-pyrimidinyl]-3-quinolinamine
CID 59507663
5-(2,6-Dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 59507767
4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 78324544

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-[difluoro(phenyl)methyl]-2-pyridinyl]morpholine;5-[4-[difluoro(phenyl)methyl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 4-[6-chloro-4-[difluoro(phenyl)methyl]-2-pyridinyl]morpholine;5-[4-[difluoro(phenyl)methyl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-amine (CID 158459252) is 4-[6-chloro-4-[difluoro(phenyl)methyl]-2-pyridinyl]morpholine;5-[4-[difluoro(phenyl)methyl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[6-chloro-4-[difluoro(phenyl)methyl]-2-pyridinyl]morpholine;5-[4-[difluoro(phenyl)methyl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 4-[6-chloro-4-[difluoro(phenyl)methyl]-2-pyridinyl]morpholine;5-[4-[difluoro(phenyl)methyl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-amine is FC(F)(c1ccccc1)c1cc(Cl)nc(N2CCOCC2)c1.Nc1ncc(-c2cc(C(F)(F)c3ccccc3)cc(N3CCOCC3)n2)cn1.
What is the InChIKey of 4-[6-chloro-4-[difluoro(phenyl)methyl]-2-pyridinyl]morpholine;5-[4-[difluoro(phenyl)methyl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is HEYRTZGGHADKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O.C16H15ClF2N2O/c21-20(22,15-4-2-1-3-5-15)16-10-17(14-12-24-19(23)25-13-14)26-18(11-16)27-6-8-28-9-7-27;17-14-10-13(16(18,19)12-4-2-1-3-5-12)11-15(20-14)21-6-8-22-9-7-21/h1-5,10-13H,6-9H2,(H2,23,24,25);1-5,10-11H,6-9H2.
What are the key properties of 4-[6-chloro-4-[difluoro(phenyl)methyl]-2-pyridinyl]morpholine;5-[4-[difluoro(phenyl)methyl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-amine?
4-[6-chloro-4-[difluoro(phenyl)methyl]-2-pyridinyl]morpholine;5-[4-[difluoro(phenyl)methyl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 708.16 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-4-[difluoro(phenyl)methyl]-2-pyridinyl]morpholine;5-[4-[difluoro(phenyl)methyl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 158459252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).