(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-(2-hydroxy-1,3-dimethoxypropan-2-yl)cyclopentane-1,2-diol

C26H36N6O5S — CID 53374206

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-(2-hydroxy-1,3-dimethoxypropan-2-yl)cyclopentane-1,2-diol
SMILESCOCC(O)(COC)[C@H]1C[C@@H](Nc2nc(NCC3CC3)nc(C)c2-c2nc3c(C)nccc3s2)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H36N6O5S/c1-13-19(24-31-20-14(2)27-8-7-18(20)38-24)23(32-25(29-13)28-10-15-5-6-15)30-17-9-16(21(33)22(17)34)26(35,11-36-3)12-37-4/h7-8,15-17,21-22,33-35H,5-6,9-12H2,1-4H3,(H2,28,29,30,32)/t16-,17+,21+,22-/m0/s1
InChIKeyJDVMWVJGIUKIJL-DVRVPYBTSA-N
MW544.68 g/mol
LogP2.13
Rot. Bonds11

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-(2-hydroxy-1,3-dimethoxypropan-2-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-(2-hydroxy-1,3-dimethoxypropan-2-yl)cyclopentane-1,2-diol (PubChem CID 53374206) has the molecular formula C26H36N6O5S and a molecular weight of 544.68 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-(2-hydroxy-1,3-dimethoxypropan-2-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-(2-hydroxy-1,3-dimethoxypropan-2-yl)cyclopentane-1,2-diol
PubChem CID53374206
Molecular FormulaC26H36N6O5S
Molecular Weight544.68 g/mol
Exact Mass544.25
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-(2-hydroxy-1,3-dimethoxypropan-2-yl)cyclopentane-1,2-diol
SMILESCOCC(O)(COC)[C@H]1C[C@@H](Nc2nc(NCC3CC3)nc(C)c2-c2nc3c(C)nccc3s2)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H36N6O5S/c1-13-19(24-31-20-14(2)27-8-7-18(20)38-24)23(32-25(29-13)28-10-15-5-6-15)30-17-9-16(21(33)22(17)34)26(35,11-36-3)12-37-4/h7-8,15-17,21-22,33-35H,5-6,9-12H2,1-4H3,(H2,28,29,30,32)/t16-,17+,21+,22-/m0/s1
InChIKeyJDVMWVJGIUKIJL-DVRVPYBTSA-N
XLogP2.13
TPSA154.77 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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-(2-hydroxy-1,3-dimethoxypropan-2-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-(2-hydroxy-1,3-dimethoxypropan-2-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-(2-hydroxy-1,3-dimethoxypropan-2-yl)cyclopentane-1,2-diol (CID 53374206) 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-(2-hydroxy-1,3-dimethoxypropan-2-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-(2-hydroxy-1,3-dimethoxypropan-2-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-(2-hydroxy-1,3-dimethoxypropan-2-yl)cyclopentane-1,2-diol is COCC(O)(COC)[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-(2-hydroxy-1,3-dimethoxypropan-2-yl)cyclopentane-1,2-diol?
The InChIKey is JDVMWVJGIUKIJL-DVRVPYBTSA-N. The full InChI is InChI=1S/C26H36N6O5S/c1-13-19(24-31-20-14(2)27-8-7-18(20)38-24)23(32-25(29-13)28-10-15-5-6-15)30-17-9-16(21(33)22(17)34)26(35,11-36-3)12-37-4/h7-8,15-17,21-22,33-35H,5-6,9-12H2,1-4H3,(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-(2-hydroxy-1,3-dimethoxypropan-2-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-(2-hydroxy-1,3-dimethoxypropan-2-yl)cyclopentane-1,2-diol has a molecular weight of 544.68 g/mol, XLogP of 2.13, 11 rotatable bonds, 5 hydrogen bond donors, and 12 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-(2-hydroxy-1,3-dimethoxypropan-2-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 53374206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).