(1R,2S,5S)-3-[[2-[(1-hydroxycyclohexyl)methylamino]-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

C27H38N6O4S — CID 90368941

IUPAC(1R,2S,5S)-3-[[2-[(1-hydroxycyclohexyl)methylamino]-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
SMILESCc1nc(NCC2(O)CCCCC2)nc(NC2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C27H38N6O4S/c1-14-19(24-32-20-15(2)28-11-8-18(20)38-24)23(31-17-12-16(26(3,4)36)21(34)22(17)35)33-25(30-14)29-13-27(37)9-6-5-7-10-27/h8,11,16-17,21-22,34-37H,5-7,9-10,12-13H2,1-4H3,(H2,29,30,31,33)/t16-,17?,21+,22-/m0/s1
InChIKeyHWJRWTYEYOBYTA-BFOUWMBPSA-N
MW542.71 g/mol
LogP3.17
Rot. Bonds7

About (1R,2S,5S)-3-[[2-[(1-hydroxycyclohexyl)methylamino]-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

(1R,2S,5S)-3-[[2-[(1-hydroxycyclohexyl)methylamino]-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 (PubChem CID 90368941) has the molecular formula C27H38N6O4S and a molecular weight of 542.71 g/mol. Its IUPAC name is (1R,2S,5S)-3-[[2-[(1-hydroxycyclohexyl)methylamino]-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.

Molecular Properties

Compound Name(1R,2S,5S)-3-[[2-[(1-hydroxycyclohexyl)methylamino]-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
PubChem CID90368941
Molecular FormulaC27H38N6O4S
Molecular Weight542.71 g/mol
Exact Mass542.27
IUPAC Name(1R,2S,5S)-3-[[2-[(1-hydroxycyclohexyl)methylamino]-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
SMILESCc1nc(NCC2(O)CCCCC2)nc(NC2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C27H38N6O4S/c1-14-19(24-32-20-15(2)28-11-8-18(20)38-24)23(31-17-12-16(26(3,4)36)21(34)22(17)35)33-25(30-14)29-13-27(37)9-6-5-7-10-27/h8,11,16-17,21-22,34-37H,5-7,9-10,12-13H2,1-4H3,(H2,29,30,31,33)/t16-,17?,21+,22-/m0/s1
InChIKeyHWJRWTYEYOBYTA-BFOUWMBPSA-N
XLogP3.17
TPSA156.54 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500542.71
LogP ≤ 53.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (1R,2S,5S)-3-[[2-[(1-hydroxycyclohexyl)methylamino]-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 with MolForge

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Related Compounds

(1S,2R,3S,5R)-3-(1-hydroxycyclopentyl)-5-[[2-[(1-hydroxycyclopentyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 90366440
(1R,2S,3R,5S)-3-[[2-[[4-(dimethylamino)oxan-4-yl]methylamino]-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 53374790
(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
(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-[[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
2-[[4-[[(1R,2S,3R,4S)-2,3-dihydroxy-4-(2-hydroxypropan-2-yl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N,N-dimethylethanesulfonamide
CID 53374693
(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,3R,5S)-3-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(3-hydroxypentan-3-yl)cyclopentane-1,2-diol
CID 53373873
(1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxy-1,3-dimethoxypropan-2-yl)cyclopentane-1,2-diol
CID 53374206
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
(1S,2R,3S,5R)-3-(3-hydroxypentan-3-yl)-5-[[2-[[(2R)-2-methoxypropyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 90366080
(1R,2S,3R,5R)-3-[[2-[(2,2-dimethylcyclopropyl)methylamino]-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 90366251

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[[2-[(1-hydroxycyclohexyl)methylamino]-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?
The IUPAC name of (1R,2S,5S)-3-[[2-[(1-hydroxycyclohexyl)methylamino]-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 90368941) is (1R,2S,5S)-3-[[2-[(1-hydroxycyclohexyl)methylamino]-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.
What is the SMILES notation for (1R,2S,5S)-3-[[2-[(1-hydroxycyclohexyl)methylamino]-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?
The canonical SMILES for (1R,2S,5S)-3-[[2-[(1-hydroxycyclohexyl)methylamino]-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 is Cc1nc(NCC2(O)CCCCC2)nc(NC2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1.
What is the InChIKey of (1R,2S,5S)-3-[[2-[(1-hydroxycyclohexyl)methylamino]-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?
The InChIKey is HWJRWTYEYOBYTA-BFOUWMBPSA-N. The full InChI is InChI=1S/C27H38N6O4S/c1-14-19(24-32-20-15(2)28-11-8-18(20)38-24)23(31-17-12-16(26(3,4)36)21(34)22(17)35)33-25(30-14)29-13-27(37)9-6-5-7-10-27/h8,11,16-17,21-22,34-37H,5-7,9-10,12-13H2,1-4H3,(H2,29,30,31,33)/t16-,17?,21+,22-/m0/s1.
What are the key properties of (1R,2S,5S)-3-[[2-[(1-hydroxycyclohexyl)methylamino]-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?
(1R,2S,5S)-3-[[2-[(1-hydroxycyclohexyl)methylamino]-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 has a molecular weight of 542.71 g/mol, XLogP of 3.17, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[[2-[(1-hydroxycyclohexyl)methylamino]-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 is sourced from PubChem (CID 90368941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).