1-[4-[5-[[[2-(1,1-difluoroethyl)-4-pyridinyl]-hydroxymethyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol

C26H30F2N6O3 — CID 123762481

IUPAC1-[4-[5-[[[2-(1,1-difluoroethyl)-4-pyridinyl]-hydroxymethyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol
SMILESCc1ccc(NC(O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)n1
InChIInChI=1S/C26H30F2N6O3/c1-16-3-4-18(30-24(36)17-5-6-29-22(11-17)26(2,27)28)12-20(16)21-13-23(33-7-9-37-10-8-33)32-25(31-21)34-14-19(35)15-34/h3-6,11-13,19,24,30,35-36H,7-10,14-15H2,1-2H3
InChIKeyLAQSEJNBINUMJC-UHFFFAOYSA-N
MW512.56 g/mol
LogP3.08
Rot. Bonds7

About 1-[4-[5-[[[2-(1,1-difluoroethyl)-4-pyridinyl]-hydroxymethyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol

1-[4-[5-[[[2-(1,1-difluoroethyl)-4-pyridinyl]-hydroxymethyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol (PubChem CID 123762481) has the molecular formula C26H30F2N6O3 and a molecular weight of 512.56 g/mol. Its IUPAC name is 1-[4-[5-[[[2-(1,1-difluoroethyl)-4-pyridinyl]-hydroxymethyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol.

Molecular Properties

Compound Name1-[4-[5-[[[2-(1,1-difluoroethyl)-4-pyridinyl]-hydroxymethyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol
PubChem CID123762481
Molecular FormulaC26H30F2N6O3
Molecular Weight512.56 g/mol
Exact Mass512.23
IUPAC Name1-[4-[5-[[[2-(1,1-difluoroethyl)-4-pyridinyl]-hydroxymethyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol
SMILESCc1ccc(NC(O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)n1
InChIInChI=1S/C26H30F2N6O3/c1-16-3-4-18(30-24(36)17-5-6-29-22(11-17)26(2,27)28)12-20(16)21-13-23(33-7-9-37-10-8-33)32-25(31-21)34-14-19(35)15-34/h3-6,11-13,19,24,30,35-36H,7-10,14-15H2,1-2H3
InChIKeyLAQSEJNBINUMJC-UHFFFAOYSA-N
XLogP3.08
TPSA106.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-[hydroxy-[3-[2-(2-hydroxypropan-2-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylanilino]methyl]-2-pyridinyl]-2-methylpropanenitrile
CID 130425613
1-[4-[5-(3,3-dimethylbutylamino)-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol;formamide
CID 168929179
1-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 149043922
4-[4-(4-methyl-3-pyridinyl)-6-morpholin-4-ylpyrimidin-2-yl]morpholine
CID 174958810
N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-4,4,4-trifluoro-3-hydroxybut-1-ynyl]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;sulfane
CID 165107587
N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide
CID 90461015
3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylaniline
CID 90408360
2-(2-cyanopropan-2-yl)-N-[3-[2-[[(2S)-2-hydroxypropyl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 90462501
2-(2-cyanopropan-2-yl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 90463027
[3-(difluoromethyl)phenyl]-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylanilino]methanol
CID 138714541
2-(1,1-difluoroethyl)-N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]pyridine-4-carboxamide
CID 86297886
N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;ethane
CID 163255645

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[[2-(1,1-difluoroethyl)-4-pyridinyl]-hydroxymethyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol?
The IUPAC name of 1-[4-[5-[[[2-(1,1-difluoroethyl)-4-pyridinyl]-hydroxymethyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol (CID 123762481) is 1-[4-[5-[[[2-(1,1-difluoroethyl)-4-pyridinyl]-hydroxymethyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol.
What is the SMILES notation for 1-[4-[5-[[[2-(1,1-difluoroethyl)-4-pyridinyl]-hydroxymethyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol?
The canonical SMILES for 1-[4-[5-[[[2-(1,1-difluoroethyl)-4-pyridinyl]-hydroxymethyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol is Cc1ccc(NC(O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)n1.
What is the InChIKey of 1-[4-[5-[[[2-(1,1-difluoroethyl)-4-pyridinyl]-hydroxymethyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol?
The InChIKey is LAQSEJNBINUMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N6O3/c1-16-3-4-18(30-24(36)17-5-6-29-22(11-17)26(2,27)28)12-20(16)21-13-23(33-7-9-37-10-8-33)32-25(31-21)34-14-19(35)15-34/h3-6,11-13,19,24,30,35-36H,7-10,14-15H2,1-2H3.
What are the key properties of 1-[4-[5-[[[2-(1,1-difluoroethyl)-4-pyridinyl]-hydroxymethyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol?
1-[4-[5-[[[2-(1,1-difluoroethyl)-4-pyridinyl]-hydroxymethyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol has a molecular weight of 512.56 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[[2-(1,1-difluoroethyl)-4-pyridinyl]-hydroxymethyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol is sourced from PubChem (CID 123762481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).