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

C22H25N7O2S — CID 70643952

IUPAC[(1R,3S)-3-[[6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCc1cc(CNc2nc(C)c(-c3nc4cnccc4s3)c(N[C@H]3CC[C@@H](CO)C3)n2)on1
InChIInChI=1S/C22H25N7O2S/c1-12-7-16(31-29-12)9-24-22-25-13(2)19(21-27-17-10-23-6-5-18(17)32-21)20(28-22)26-15-4-3-14(8-15)11-30/h5-7,10,14-15,30H,3-4,8-9,11H2,1-2H3,(H2,24,25,26,28)/t14-,15+/m1/s1
InChIKeyBUDDOCVSPPSBBL-CABCVRRESA-N
MW451.56 g/mol
LogP3.94
Rot. Bonds7

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

[(1R,3S)-3-[[6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 70643952) has the molecular formula C22H25N7O2S and a molecular weight of 451.56 g/mol. Its IUPAC name is [(1R,3S)-3-[[6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3S)-3-[[6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol
PubChem CID70643952
Molecular FormulaC22H25N7O2S
Molecular Weight451.56 g/mol
Exact Mass451.18
IUPAC Name[(1R,3S)-3-[[6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol
SMILESCc1cc(CNc2nc(C)c(-c3nc4cnccc4s3)c(N[C@H]3CC[C@@H](CO)C3)n2)on1
InChIInChI=1S/C22H25N7O2S/c1-12-7-16(31-29-12)9-24-22-25-13(2)19(21-27-17-10-23-6-5-18(17)32-21)20(28-22)26-15-4-3-14(8-15)11-30/h5-7,10,14-15,30H,3-4,8-9,11H2,1-2H3,(H2,24,25,26,28)/t14-,15+/m1/s1
InChIKeyBUDDOCVSPPSBBL-CABCVRRESA-N
XLogP3.94
TPSA121.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1R,3S)-3-[[6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)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-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The IUPAC name of [(1R,3S)-3-[[6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 70643952) is [(1R,3S)-3-[[6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol.
What is the SMILES notation for [(1R,3S)-3-[[6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The canonical SMILES for [(1R,3S)-3-[[6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol is Cc1cc(CNc2nc(C)c(-c3nc4cnccc4s3)c(N[C@H]3CC[C@@H](CO)C3)n2)on1.
What is the InChIKey of [(1R,3S)-3-[[6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
The InChIKey is BUDDOCVSPPSBBL-CABCVRRESA-N. The full InChI is InChI=1S/C22H25N7O2S/c1-12-7-16(31-29-12)9-24-22-25-13(2)19(21-27-17-10-23-6-5-18(17)32-21)20(28-22)26-15-4-3-14(8-15)11-30/h5-7,10,14-15,30H,3-4,8-9,11H2,1-2H3,(H2,24,25,26,28)/t14-,15+/m1/s1.
What are the key properties of [(1R,3S)-3-[[6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol?
[(1R,3S)-3-[[6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 451.56 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 70643952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).