[(3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol

C20H23F3N6O2 — CID 143946314

IUPAC[(3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCc1nc(NCCC(F)(F)F)nc(N[C@H]2CCC(CO)C2)c1-c1nc2cnccc2o1
InChIInChI=1S/C20H23F3N6O2/c1-11-16(18-28-14-9-24-6-4-15(14)31-18)17(27-13-3-2-12(8-13)10-30)29-19(26-11)25-7-5-20(21,22)23/h4,6,9,12-13,30H,2-3,5,7-8,10H2,1H3,(H2,25,26,27,29)/t12?,13-/m0/s1
InChIKeyGIUQIWXZHAATKH-ABLWVSNPSA-N
MW436.44 g/mol
LogP3.93
Rot. Bonds7

About [(3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol

[(3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 143946314) has the molecular formula C20H23F3N6O2 and a molecular weight of 436.44 g/mol. Its IUPAC name is [(3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[(3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
PubChem CID143946314
Molecular FormulaC20H23F3N6O2
Molecular Weight436.44 g/mol
Exact Mass436.18
IUPAC Name[(3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCc1nc(NCCC(F)(F)F)nc(N[C@H]2CCC(CO)C2)c1-c1nc2cnccc2o1
InChIInChI=1S/C20H23F3N6O2/c1-11-16(18-28-14-9-24-6-4-15(14)31-18)17(27-13-3-2-12(8-13)10-30)29-19(26-11)25-7-5-20(21,22)23/h4,6,9,12-13,30H,2-3,5,7-8,10H2,1H3,(H2,25,26,27,29)/t12?,13-/m0/s1
InChIKeyGIUQIWXZHAATKH-ABLWVSNPSA-N
XLogP3.93
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-(hydroxymethyl)-5-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 76832954
[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 58570929
[3-[[2-[(3-fluoro-5-methylphenyl)methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 143945386
[(1R,3S)-3-[[2-(3-fluoroanilino)-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643890
[(1R,3S)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70644097
[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(4-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643925
(1R,2S,3R,5R)-3-[[5-(1,3-benzoxazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 46176099
[(1R)-3-methyl-4-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 143946088
[3-[[2-(2,2-dimethylpropylamino)-5-[5-(methoxymethyl)furo[2,3-c]pyridin-2-yl]-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
CID 143945889
[3-[[2-(cyclopropylamino)-6-methyl-5-[4-(2-methylpropyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 91228631
[(1R,3R,4R)-3-[[5-(1,3-benzoxazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol
CID 70919547
[(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-2-(1,3-difluoropropan-2-ylamino)-6-methylpyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70643853

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The IUPAC name of [(3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 143946314) is [(3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol.
What is the SMILES notation for [(3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The canonical SMILES for [(3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol is Cc1nc(NCCC(F)(F)F)nc(N[C@H]2CCC(CO)C2)c1-c1nc2cnccc2o1.
What is the InChIKey of [(3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The InChIKey is GIUQIWXZHAATKH-ABLWVSNPSA-N. The full InChI is InChI=1S/C20H23F3N6O2/c1-11-16(18-28-14-9-24-6-4-15(14)31-18)17(27-13-3-2-12(8-13)10-30)29-19(26-11)25-7-5-20(21,22)23/h4,6,9,12-13,30H,2-3,5,7-8,10H2,1H3,(H2,25,26,27,29)/t12?,13-/m0/s1.
What are the key properties of [(3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol?
[(3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 436.44 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 143946314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).