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

C19H21F3N6O2 — CID 70644121

IUPAC[(1R,3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCc1nc(NCC(F)(F)F)nc(N[C@H]2CC[C@@H](CO)C2)c1-c1nc2cnccc2o1
InChIInChI=1S/C19H21F3N6O2/c1-10-15(17-27-13-7-23-5-4-14(13)30-17)16(26-12-3-2-11(6-12)8-29)28-18(25-10)24-9-19(20,21)22/h4-5,7,11-12,29H,2-3,6,8-9H2,1H3,(H2,24,25,26,28)/t11-,12+/m1/s1
InChIKeyFCCJEWWBCMKDHL-NEPJUHHUSA-N
MW422.41 g/mol
LogP3.54
Rot. Bonds6

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

[(1R,3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 70644121) has the molecular formula C19H21F3N6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is [(1R,3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
PubChem CID70644121
Molecular FormulaC19H21F3N6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC Name[(1R,3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCc1nc(NCC(F)(F)F)nc(N[C@H]2CC[C@@H](CO)C2)c1-c1nc2cnccc2o1
InChIInChI=1S/C19H21F3N6O2/c1-10-15(17-27-13-7-23-5-4-14(13)30-17)16(26-12-3-2-11(6-12)8-29)28-18(25-10)24-9-19(20,21)22/h4-5,7,11-12,29H,2-3,6,8-9H2,1H3,(H2,24,25,26,28)/t11-,12+/m1/s1
InChIKeyFCCJEWWBCMKDHL-NEPJUHHUSA-N
XLogP3.54
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1R,3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The IUPAC name of [(1R,3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 70644121) is [(1R,3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol.
What is the SMILES notation for [(1R,3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The canonical SMILES for [(1R,3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol is Cc1nc(NCC(F)(F)F)nc(N[C@H]2CC[C@@H](CO)C2)c1-c1nc2cnccc2o1.
What is the InChIKey of [(1R,3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The InChIKey is FCCJEWWBCMKDHL-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H21F3N6O2/c1-10-15(17-27-13-7-23-5-4-14(13)30-17)16(26-12-3-2-11(6-12)8-29)28-18(25-10)24-9-19(20,21)22/h4-5,7,11-12,29H,2-3,6,8-9H2,1H3,(H2,24,25,26,28)/t11-,12+/m1/s1.
What are the key properties of [(1R,3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol?
[(1R,3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 422.41 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 70644121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).