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

C31H28F4N6O4S2 — CID 53375174

IUPAC(1R,2S,3R,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol
SMILESCc1nc(NCc2c(F)cccc2F)nc(N[C@@H]2C[C@H](CS(=O)(=O)c3cc(F)cc(F)c3)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C31H28F4N6O4S2/c1-14-25(30-40-26-15(2)36-7-6-24(26)46-30)29(41-31(38-14)37-12-20-21(34)4-3-5-22(20)35)39-23-8-16(27(42)28(23)43)13-47(44,45)19-10-17(32)9-18(33)11-19/h3-7,9-11,16,23,27-28,42-43H,8,12-13H2,1-2H3,(H2,37,38,39,41)/t16-,23-,27-,28+/m1/s1
InChIKeyNENJWKCWHCGELQ-WLJFCEFZSA-N
MW688.73 g/mol
LogP4.93
Rot. Bonds9

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

(1R,2S,3R,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol (PubChem CID 53375174) has the molecular formula C31H28F4N6O4S2 and a molecular weight of 688.73 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol
PubChem CID53375174
Molecular FormulaC31H28F4N6O4S2
Molecular Weight688.73 g/mol
Exact Mass688.15
IUPAC Name(1R,2S,3R,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol
SMILESCc1nc(NCc2c(F)cccc2F)nc(N[C@@H]2C[C@H](CS(=O)(=O)c3cc(F)cc(F)c3)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C31H28F4N6O4S2/c1-14-25(30-40-26-15(2)36-7-6-24(26)46-30)29(41-31(38-14)37-12-20-21(34)4-3-5-22(20)35)39-23-8-16(27(42)28(23)43)13-47(44,45)19-10-17(32)9-18(33)11-19/h3-7,9-11,16,23,27-28,42-43H,8,12-13H2,1-2H3,(H2,37,38,39,41)/t16-,23-,27-,28+/m1/s1
InChIKeyNENJWKCWHCGELQ-WLJFCEFZSA-N
XLogP4.93
TPSA150.22 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.73
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (1R,2S,3R,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-[(3,5-difluorophenyl)sulfonylmethyl]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-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol (CID 53375174) is (1R,2S,3R,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol is Cc1nc(NCc2c(F)cccc2F)nc(N[C@@H]2C[C@H](CS(=O)(=O)c3cc(F)cc(F)c3)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1.
What is the InChIKey of (1R,2S,3R,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol?
The InChIKey is NENJWKCWHCGELQ-WLJFCEFZSA-N. The full InChI is InChI=1S/C31H28F4N6O4S2/c1-14-25(30-40-26-15(2)36-7-6-24(26)46-30)29(41-31(38-14)37-12-20-21(34)4-3-5-22(20)35)39-23-8-16(27(42)28(23)43)13-47(44,45)19-10-17(32)9-18(33)11-19/h3-7,9-11,16,23,27-28,42-43H,8,12-13H2,1-2H3,(H2,37,38,39,41)/t16-,23-,27-,28+/m1/s1.
What are the key properties of (1R,2S,3R,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol?
(1R,2S,3R,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol has a molecular weight of 688.73 g/mol, XLogP of 4.93, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol is sourced from PubChem (CID 53375174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).