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

C29H34F2N6O4S — CID 122527764

IUPAC(1R,2S,3R,5R)-3-[[2-[[(1S)-1-[4-(1,1-difluoroethoxy)-2-methylphenyl]ethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1cc(OC(C)(F)F)ccc1[C@H](C)Nc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C29H34F2N6O4S/c1-13-10-18(41-29(5,30)31)6-7-19(13)14(2)33-28-34-15(3)22(27-36-23-16(4)32-9-8-21(23)42-27)26(37-28)35-20-11-17(12-38)24(39)25(20)40/h6-10,14,17,20,24-25,38-40H,11-12H2,1-5H3,(H2,33,34,35,37)/t14-,17+,20+,24+,25-/m0/s1
InChIKeyCKMVYVPZPVSNSS-RDPYZFRVSA-N
MW600.69 g/mol
LogP4.75
Rot. Bonds9

About (1R,2S,3R,5R)-3-[[2-[[(1S)-1-[4-(1,1-difluoroethoxy)-2-methylphenyl]ethyl]amino]-6-methyl-5-(4-methyl-[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-[[(1S)-1-[4-(1,1-difluoroethoxy)-2-methylphenyl]ethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 122527764) has the molecular formula C29H34F2N6O4S and a molecular weight of 600.69 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-[[(1S)-1-[4-(1,1-difluoroethoxy)-2-methylphenyl]ethyl]amino]-6-methyl-5-(4-methyl-[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-[[(1S)-1-[4-(1,1-difluoroethoxy)-2-methylphenyl]ethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID122527764
Molecular FormulaC29H34F2N6O4S
Molecular Weight600.69 g/mol
Exact Mass600.23
IUPAC Name(1R,2S,3R,5R)-3-[[2-[[(1S)-1-[4-(1,1-difluoroethoxy)-2-methylphenyl]ethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1cc(OC(C)(F)F)ccc1[C@H](C)Nc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C29H34F2N6O4S/c1-13-10-18(41-29(5,30)31)6-7-19(13)14(2)33-28-34-15(3)22(27-36-23-16(4)32-9-8-21(23)42-27)26(37-28)35-20-11-17(12-38)24(39)25(20)40/h6-10,14,17,20,24-25,38-40H,11-12H2,1-5H3,(H2,33,34,35,37)/t14-,17+,20+,24+,25-/m0/s1
InChIKeyCKMVYVPZPVSNSS-RDPYZFRVSA-N
XLogP4.75
TPSA145.54 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.69
LogP ≤ 54.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (1R,2S,3R,5R)-3-[[2-[[(1S)-1-[4-(1,1-difluoroethoxy)-2-methylphenyl]ethyl]amino]-6-methyl-5-(4-methyl-[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-[[(1S)-1-[4-(1,1-difluoroethoxy)-2-methylphenyl]ethyl]amino]-6-methyl-5-(4-methyl-[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-[[(1S)-1-[4-(1,1-difluoroethoxy)-2-methylphenyl]ethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 122527764) is (1R,2S,3R,5R)-3-[[2-[[(1S)-1-[4-(1,1-difluoroethoxy)-2-methylphenyl]ethyl]amino]-6-methyl-5-(4-methyl-[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-[[(1S)-1-[4-(1,1-difluoroethoxy)-2-methylphenyl]ethyl]amino]-6-methyl-5-(4-methyl-[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-[[(1S)-1-[4-(1,1-difluoroethoxy)-2-methylphenyl]ethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1cc(OC(C)(F)F)ccc1[C@H](C)Nc1nc(C)c(-c2nc3c(C)nccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[2-[[(1S)-1-[4-(1,1-difluoroethoxy)-2-methylphenyl]ethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is CKMVYVPZPVSNSS-RDPYZFRVSA-N. The full InChI is InChI=1S/C29H34F2N6O4S/c1-13-10-18(41-29(5,30)31)6-7-19(13)14(2)33-28-34-15(3)22(27-36-23-16(4)32-9-8-21(23)42-27)26(37-28)35-20-11-17(12-38)24(39)25(20)40/h6-10,14,17,20,24-25,38-40H,11-12H2,1-5H3,(H2,33,34,35,37)/t14-,17+,20+,24+,25-/m0/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-[[(1S)-1-[4-(1,1-difluoroethoxy)-2-methylphenyl]ethyl]amino]-6-methyl-5-(4-methyl-[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-[[(1S)-1-[4-(1,1-difluoroethoxy)-2-methylphenyl]ethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 600.69 g/mol, XLogP of 4.75, 9 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-[[(1S)-1-[4-(1,1-difluoroethoxy)-2-methylphenyl]ethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 122527764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).