3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-6-(4-fluorophenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol

C30H31FN6O4S2 — CID 123138391

IUPAC3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-6-(4-fluorophenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol
SMILESCc1nc(NCC2CC2)nc(NC2CC3C(S(=O)(=O)c4ccc(F)cc4)C3(O)C2O)c1-c1nc2c(C3CC3)nccc2s1
InChIInChI=1S/C30H31FN6O4S2/c1-14-22(28-36-24-21(42-28)10-11-32-23(24)16-4-5-16)27(37-29(34-14)33-13-15-2-3-15)35-20-12-19-26(30(19,39)25(20)38)43(40,41)18-8-6-17(31)7-9-18/h6-11,15-16,19-20,25-26,38-39H,2-5,12-13H2,1H3,(H2,33,34,35,37)
InChIKeyYCRNGXAPXFIHGY-UHFFFAOYSA-N
MW622.75 g/mol
LogP4.04
Rot. Bonds9

About 3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-6-(4-fluorophenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol

3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-6-(4-fluorophenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol (PubChem CID 123138391) has the molecular formula C30H31FN6O4S2 and a molecular weight of 622.75 g/mol. Its IUPAC name is 3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-6-(4-fluorophenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol.

Molecular Properties

Compound Name3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-6-(4-fluorophenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol
PubChem CID123138391
Molecular FormulaC30H31FN6O4S2
Molecular Weight622.75 g/mol
Exact Mass622.18
IUPAC Name3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-6-(4-fluorophenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol
SMILESCc1nc(NCC2CC2)nc(NC2CC3C(S(=O)(=O)c4ccc(F)cc4)C3(O)C2O)c1-c1nc2c(C3CC3)nccc2s1
InChIInChI=1S/C30H31FN6O4S2/c1-14-22(28-36-24-21(42-28)10-11-32-23(24)16-4-5-16)27(37-29(34-14)33-13-15-2-3-15)35-20-12-19-26(30(19,39)25(20)38)43(40,41)18-8-6-17(31)7-9-18/h6-11,15-16,19-20,25-26,38-39H,2-5,12-13H2,1H3,(H2,33,34,35,37)
InChIKeyYCRNGXAPXFIHGY-UHFFFAOYSA-N
XLogP4.04
TPSA150.22 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.75
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

(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]-6-(4-fluoro-3-methylphenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol
CID 163535050
3-amino-5-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 123933828
(1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol
CID 90369013
2-[(1R,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-ylimino-iminoazanium
CID 158719984
1-cyclopentyl-3-[(1R,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]propan-2-one
CID 159200796
(1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(spiro[2.3]hexan-5-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 53374492
1-[(1R,2R,3S,4R)-4-[[2-(cyclobutylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]-4,4-dimethylpentan-2-one
CID 147178943
(1R,2S,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol
CID 90369055
(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-(3-hydroxypentan-3-yl)cyclopentane-1,2-diol
CID 53373873
(1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(oxan-3-ylamino)pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol
CID 90366308
(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
propan-2-yl (1S,2R,3S,4R)-4-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentane-1-carboxylate
CID 90366085

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-6-(4-fluorophenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol?
The IUPAC name of 3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-6-(4-fluorophenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol (CID 123138391) is 3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-6-(4-fluorophenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol.
What is the SMILES notation for 3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-6-(4-fluorophenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol?
The canonical SMILES for 3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-6-(4-fluorophenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol is Cc1nc(NCC2CC2)nc(NC2CC3C(S(=O)(=O)c4ccc(F)cc4)C3(O)C2O)c1-c1nc2c(C3CC3)nccc2s1.
What is the InChIKey of 3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-6-(4-fluorophenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol?
The InChIKey is YCRNGXAPXFIHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O4S2/c1-14-22(28-36-24-21(42-28)10-11-32-23(24)16-4-5-16)27(37-29(34-14)33-13-15-2-3-15)35-20-12-19-26(30(19,39)25(20)38)43(40,41)18-8-6-17(31)7-9-18/h6-11,15-16,19-20,25-26,38-39H,2-5,12-13H2,1H3,(H2,33,34,35,37).
What are the key properties of 3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-6-(4-fluorophenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol?
3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-6-(4-fluorophenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol has a molecular weight of 622.75 g/mol, XLogP of 4.04, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(cyclopropylmethylamino)-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-6-(4-fluorophenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol is sourced from PubChem (CID 123138391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).