(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

C26H36N6O3S — CID 53373873

IUPAC(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
SMILESCCC(O)(CC)[C@H]1C[C@@H](Nc2nc(NCC3CC3)nc(C)c2-c2nc3c(C)nccc3s2)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H36N6O3S/c1-5-26(35,6-2)16-11-17(22(34)21(16)33)30-23-19(13(3)29-25(32-23)28-12-15-7-8-15)24-31-20-14(4)27-10-9-18(20)36-24/h9-10,15-17,21-22,33-35H,5-8,11-12H2,1-4H3,(H2,28,29,30,32)/t16-,17+,21+,22-/m0/s1
InChIKeyPERUQRHQPITXJE-DVRVPYBTSA-N
MW512.68 g/mol
LogP3.66
Rot. Bonds9

About (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

(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 (PubChem CID 53373873) has the molecular formula C26H36N6O3S and a molecular weight of 512.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53373873
Molecular FormulaC26H36N6O3S
Molecular Weight512.68 g/mol
Exact Mass512.26
IUPAC Name(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
SMILESCCC(O)(CC)[C@H]1C[C@@H](Nc2nc(NCC3CC3)nc(C)c2-c2nc3c(C)nccc3s2)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H36N6O3S/c1-5-26(35,6-2)16-11-17(22(34)21(16)33)30-23-19(13(3)29-25(32-23)28-12-15-7-8-15)24-31-20-14(4)27-10-9-18(20)36-24/h9-10,15-17,21-22,33-35H,5-8,11-12H2,1-4H3,(H2,28,29,30,32)/t16-,17+,21+,22-/m0/s1
InChIKeyPERUQRHQPITXJE-DVRVPYBTSA-N
XLogP3.66
TPSA136.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 53.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(O)(CC)[C@H]1C[C@@H](Nc2nc(NCC3CC3)nc(C)c2-c2nc3c(C)nccc3s2)[C@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is PERUQRHQPITXJE-DVRVPYBTSA-N. The full InChI is InChI=1S/C26H36N6O3S/c1-5-26(35,6-2)16-11-17(22(34)21(16)33)30-23-19(13(3)29-25(32-23)28-12-15-7-8-15)24-31-20-14(4)27-10-9-18(20)36-24/h9-10,15-17,21-22,33-35H,5-8,11-12H2,1-4H3,(H2,28,29,30,32)/t16-,17+,21+,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 512.68 g/mol, XLogP of 3.66, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53373873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).