(1S,2R,3R,5R)-5-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)-1-methylcyclopentane-1,2-diol

C26H34N6O3S — CID 90366248

IUPAC(1S,2R,3R,5R)-5-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)-1-methylcyclopentane-1,2-diol
SMILESCc1nc(NC2(C3CCCC3)CC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@@]2(C)O)c1-c1nc2cnccc2s1
InChIInChI=1S/C26H34N6O3S/c1-14-20(23-29-17-12-27-10-7-18(17)36-23)22(30-19-11-15(13-33)21(34)25(19,2)35)31-24(28-14)32-26(8-9-26)16-5-3-4-6-16/h7,10,12,15-16,19,21,33-35H,3-6,8-9,11,13H2,1-2H3,(H2,28,30,31,32)/t15-,19-,21-,25+/m1/s1
InChIKeySNEVEDCRJGNRQY-UXUWHEPSSA-N
MW510.66 g/mol
LogP3.50
Rot. Bonds7

About (1S,2R,3R,5R)-5-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)-1-methylcyclopentane-1,2-diol

(1S,2R,3R,5R)-5-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)-1-methylcyclopentane-1,2-diol (PubChem CID 90366248) has the molecular formula C26H34N6O3S and a molecular weight of 510.66 g/mol. Its IUPAC name is (1S,2R,3R,5R)-5-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)-1-methylcyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-5-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)-1-methylcyclopentane-1,2-diol
PubChem CID90366248
Molecular FormulaC26H34N6O3S
Molecular Weight510.66 g/mol
Exact Mass510.24
IUPAC Name(1S,2R,3R,5R)-5-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)-1-methylcyclopentane-1,2-diol
SMILESCc1nc(NC2(C3CCCC3)CC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@@]2(C)O)c1-c1nc2cnccc2s1
InChIInChI=1S/C26H34N6O3S/c1-14-20(23-29-17-12-27-10-7-18(17)36-23)22(30-19-11-15(13-33)21(34)25(19,2)35)31-24(28-14)32-26(8-9-26)16-5-3-4-6-16/h7,10,12,15-16,19,21,33-35H,3-6,8-9,11,13H2,1-2H3,(H2,28,30,31,32)/t15-,19-,21-,25+/m1/s1
InChIKeySNEVEDCRJGNRQY-UXUWHEPSSA-N
XLogP3.50
TPSA136.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (1S,2R,3R,5R)-5-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)-1-methylcyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-5-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)-1-methylcyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-5-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)-1-methylcyclopentane-1,2-diol (CID 90366248) is (1S,2R,3R,5R)-5-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)-1-methylcyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-5-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)-1-methylcyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-5-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)-1-methylcyclopentane-1,2-diol is Cc1nc(NC2(C3CCCC3)CC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@@]2(C)O)c1-c1nc2cnccc2s1.
What is the InChIKey of (1S,2R,3R,5R)-5-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)-1-methylcyclopentane-1,2-diol?
The InChIKey is SNEVEDCRJGNRQY-UXUWHEPSSA-N. The full InChI is InChI=1S/C26H34N6O3S/c1-14-20(23-29-17-12-27-10-7-18(17)36-23)22(30-19-11-15(13-33)21(34)25(19,2)35)31-24(28-14)32-26(8-9-26)16-5-3-4-6-16/h7,10,12,15-16,19,21,33-35H,3-6,8-9,11,13H2,1-2H3,(H2,28,30,31,32)/t15-,19-,21-,25+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-5-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)-1-methylcyclopentane-1,2-diol?
(1S,2R,3R,5R)-5-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)-1-methylcyclopentane-1,2-diol has a molecular weight of 510.66 g/mol, XLogP of 3.50, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-5-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)-1-methylcyclopentane-1,2-diol is sourced from PubChem (CID 90366248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).