3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol

C27H36N6O3S — CID 77447167

IUPAC3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
SMILESCc1nc(NC(C)C2CC2)nc(NC2CC(C(C)(C)O)C(O)C2O)c1-c1nc2c(C3CC3)nccc2s1
InChIInChI=1S/C27H36N6O3S/c1-12(14-5-6-14)29-26-30-13(2)19(25-32-21-18(37-25)9-10-28-20(21)15-7-8-15)24(33-26)31-17-11-16(27(3,4)36)22(34)23(17)35/h9-10,12,14-17,22-23,34-36H,5-8,11H2,1-4H3,(H2,29,30,31,33)
InChIKeyZXRQISUBPQMCHU-UHFFFAOYSA-N
MW524.69 g/mol
LogP3.84
Rot. Bonds8

About 3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol

3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol (PubChem CID 77447167) has the molecular formula C27H36N6O3S and a molecular weight of 524.69 g/mol. Its IUPAC name is 3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
PubChem CID77447167
Molecular FormulaC27H36N6O3S
Molecular Weight524.69 g/mol
Exact Mass524.26
IUPAC Name3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
SMILESCc1nc(NC(C)C2CC2)nc(NC2CC(C(C)(C)O)C(O)C2O)c1-c1nc2c(C3CC3)nccc2s1
InChIInChI=1S/C27H36N6O3S/c1-12(14-5-6-14)29-26-30-13(2)19(25-32-21-18(37-25)9-10-28-20(21)15-7-8-15)24(33-26)31-17-11-16(27(3,4)36)22(34)23(17)35/h9-10,12,14-17,22-23,34-36H,5-8,11H2,1-4H3,(H2,29,30,31,33)
InChIKeyZXRQISUBPQMCHU-UHFFFAOYSA-N
XLogP3.84
TPSA136.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.69
LogP ≤ 53.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol with MolForge

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Related Compounds

(1R,2S,3R,5S)-3-[[2-[(1-chloro-3-hydroxypropan-2-yl)amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
CID 90366363
(1R,2S,5S)-3-[[2-(2-cyclopropylethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
CID 122532240
(1R,2S,3R,5R)-3-[[2-[[(1R)-1-cyclohexylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 90366242
(1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]-5-(ethylsulfonylmethyl)cyclopentane-1,2-diol
CID 122527754
3-amino-5-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 123933828
(1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 90366078
(1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-methoxy-6-methylpyrimidin-4-yl]amino]-5-(1,1-difluoroethyl)cyclopentane-1,2-diol
CID 90366481
2-[(1R,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-ylimino-iminoazanium
CID 158719984
(1R,2S,3R,5S)-3-[[2-[2-(dimethylamino)ethylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
CID 71453362
1-[3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentyl]-3-ethylurea
CID 123730241
3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 123142880
(1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 122527721

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol?
The IUPAC name of 3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol (CID 77447167) is 3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol.
What is the SMILES notation for 3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol?
The canonical SMILES for 3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol is Cc1nc(NC(C)C2CC2)nc(NC2CC(C(C)(C)O)C(O)C2O)c1-c1nc2c(C3CC3)nccc2s1.
What is the InChIKey of 3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol?
The InChIKey is ZXRQISUBPQMCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3S/c1-12(14-5-6-14)29-26-30-13(2)19(25-32-21-18(37-25)9-10-28-20(21)15-7-8-15)24(33-26)31-17-11-16(27(3,4)36)22(34)23(17)35/h9-10,12,14-17,22-23,34-36H,5-8,11H2,1-4H3,(H2,29,30,31,33).
What are the key properties of 3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol?
3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol has a molecular weight of 524.69 g/mol, XLogP of 3.84, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-cyclopropylethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 77447167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).