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

C27H28N6O4S — CID 90366292

IUPAC(1R,2S,3R,5R)-3-[[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(N[C@H](C)c2cc3ccccc3o2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1
InChIInChI=1S/C27H28N6O4S/c1-13(20-10-15-5-3-4-6-19(15)37-20)29-27-30-14(2)22(26-32-18-11-28-8-7-21(18)38-26)25(33-27)31-17-9-16(12-34)23(35)24(17)36/h3-8,10-11,13,16-17,23-24,34-36H,9,12H2,1-2H3,(H2,29,30,31,33)/t13-,16-,17-,23-,24+/m1/s1
InChIKeyOCZRCHDNJUSZHL-XDDQUESVSA-N
MW532.63 g/mol
LogP3.89
Rot. Bonds7

About (1R,2S,3R,5R)-3-[[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-6-methyl-5-([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-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 90366292) has the molecular formula C27H28N6O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-6-methyl-5-([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-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID90366292
Molecular FormulaC27H28N6O4S
Molecular Weight532.63 g/mol
Exact Mass532.19
IUPAC Name(1R,2S,3R,5R)-3-[[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(N[C@H](C)c2cc3ccccc3o2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1
InChIInChI=1S/C27H28N6O4S/c1-13(20-10-15-5-3-4-6-19(15)37-20)29-27-30-14(2)22(26-32-18-11-28-8-7-21(18)38-26)25(33-27)31-17-9-16(12-34)23(35)24(17)36/h3-8,10-11,13,16-17,23-24,34-36H,9,12H2,1-2H3,(H2,29,30,31,33)/t13-,16-,17-,23-,24+/m1/s1
InChIKeyOCZRCHDNJUSZHL-XDDQUESVSA-N
XLogP3.89
TPSA149.45 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 53.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (1R,2S,3R,5R)-3-[[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-6-methyl-5-([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-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-6-methyl-5-([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-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 90366292) is (1R,2S,3R,5R)-3-[[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-6-methyl-5-([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-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-6-methyl-5-([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-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(N[C@H](C)c2cc3ccccc3o2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is OCZRCHDNJUSZHL-XDDQUESVSA-N. The full InChI is InChI=1S/C27H28N6O4S/c1-13(20-10-15-5-3-4-6-19(15)37-20)29-27-30-14(2)22(26-32-18-11-28-8-7-21(18)38-26)25(33-27)31-17-9-16(12-34)23(35)24(17)36/h3-8,10-11,13,16-17,23-24,34-36H,9,12H2,1-2H3,(H2,29,30,31,33)/t13-,16-,17-,23-,24+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-6-methyl-5-([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-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 532.63 g/mol, XLogP of 3.89, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 90366292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).