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

C21H22N6O2S2 — CID 58570950

IUPAC(1R,2S,3R)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(NCc2cccs2)nc(N[C@@H]2CC[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1
InChIInChI=1S/C21H22N6O2S2/c1-11-17(20-26-14-10-22-7-6-16(14)31-20)19(25-13-4-5-15(28)18(13)29)27-21(24-11)23-9-12-3-2-8-30-12/h2-3,6-8,10,13,15,18,28-29H,4-5,9H2,1H3,(H2,23,24,25,27)/t13-,15-,18+/m1/s1
InChIKeyDWXGWKCPBIHCII-SIIHOXLZSA-N
MW454.58 g/mol
LogP3.43
Rot. Bonds6

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

(1R,2S,3R)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 58570950) has the molecular formula C21H22N6O2S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is (1R,2S,3R)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID58570950
Molecular FormulaC21H22N6O2S2
Molecular Weight454.58 g/mol
Exact Mass454.12
IUPAC Name(1R,2S,3R)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(NCc2cccs2)nc(N[C@@H]2CC[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1
InChIInChI=1S/C21H22N6O2S2/c1-11-17(20-26-14-10-22-7-6-16(14)31-20)19(25-13-4-5-15(28)18(13)29)27-21(24-11)23-9-12-3-2-8-30-12/h2-3,6-8,10,13,15,18,28-29H,4-5,9H2,1H3,(H2,23,24,25,27)/t13-,15-,18+/m1/s1
InChIKeyDWXGWKCPBIHCII-SIIHOXLZSA-N
XLogP3.43
TPSA116.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 58570950) is (1R,2S,3R)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is Cc1nc(NCc2cccs2)nc(N[C@@H]2CC[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1.
What is the InChIKey of (1R,2S,3R)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is DWXGWKCPBIHCII-SIIHOXLZSA-N. The full InChI is InChI=1S/C21H22N6O2S2/c1-11-17(20-26-14-10-22-7-6-16(14)31-20)19(25-13-4-5-15(28)18(13)29)27-21(24-11)23-9-12-3-2-8-30-12/h2-3,6-8,10,13,15,18,28-29H,4-5,9H2,1H3,(H2,23,24,25,27)/t13-,15-,18+/m1/s1.
What are the key properties of (1R,2S,3R)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
(1R,2S,3R)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 454.58 g/mol, XLogP of 3.43, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-3-[[6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 58570950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).