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

C28H38N6O3S — CID 90366352

IUPAC(1R,2S,3R,5R)-3-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-(4-propyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCCCc1nccc2sc(-c3c(C)nc(NC4(C5CCCC5)CC4)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)nc12
InChIInChI=1S/C28H38N6O3S/c1-3-6-18-22-20(9-12-29-18)38-26(32-22)21-15(2)30-27(34-28(10-11-28)17-7-4-5-8-17)33-25(21)31-19-13-16(14-35)23(36)24(19)37/h9,12,16-17,19,23-24,35-37H,3-8,10-11,13-14H2,1-2H3,(H2,30,31,33,34)/t16-,19-,23-,24+/m1/s1
InChIKeyBEQNRTKRJFMXEK-ARMQZXDMSA-N
MW538.72 g/mol
LogP4.06
Rot. Bonds9

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

(1R,2S,3R,5R)-3-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-(4-propyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 90366352) has the molecular formula C28H38N6O3S and a molecular weight of 538.72 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-(4-propyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-(4-propyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID90366352
Molecular FormulaC28H38N6O3S
Molecular Weight538.72 g/mol
Exact Mass538.27
IUPAC Name(1R,2S,3R,5R)-3-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-(4-propyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCCCc1nccc2sc(-c3c(C)nc(NC4(C5CCCC5)CC4)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)nc12
InChIInChI=1S/C28H38N6O3S/c1-3-6-18-22-20(9-12-29-18)38-26(32-22)21-15(2)30-27(34-28(10-11-28)17-7-4-5-8-17)33-25(21)31-19-13-16(14-35)23(36)24(19)37/h9,12,16-17,19,23-24,35-37H,3-8,10-11,13-14H2,1-2H3,(H2,30,31,33,34)/t16-,19-,23-,24+/m1/s1
InChIKeyBEQNRTKRJFMXEK-ARMQZXDMSA-N
XLogP4.06
TPSA136.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.72
LogP ≤ 54.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-(4-propyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-(4-propyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 90366352) is (1R,2S,3R,5R)-3-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-(4-propyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-(4-propyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-(4-propyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is CCCc1nccc2sc(-c3c(C)nc(NC4(C5CCCC5)CC4)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)nc12.
What is the InChIKey of (1R,2S,3R,5R)-3-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-(4-propyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is BEQNRTKRJFMXEK-ARMQZXDMSA-N. The full InChI is InChI=1S/C28H38N6O3S/c1-3-6-18-22-20(9-12-29-18)38-26(32-22)21-15(2)30-27(34-28(10-11-28)17-7-4-5-8-17)33-25(21)31-19-13-16(14-35)23(36)24(19)37/h9,12,16-17,19,23-24,35-37H,3-8,10-11,13-14H2,1-2H3,(H2,30,31,33,34)/t16-,19-,23-,24+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-(4-propyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-(4-propyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 538.72 g/mol, XLogP of 4.06, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[2-[(1-cyclopentylcyclopropyl)amino]-6-methyl-5-(4-propyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 90366352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).