(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

C31H35FN6O5S2 — CID 90366308

IUPAC(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
SMILESCc1nc(NC2CCCOC2)nc(N[C@@H]2C[C@H](CS(=O)(=O)c3ccc(F)cc3)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1
InChIInChI=1S/C31H35FN6O5S2/c1-16-24(30-37-26-23(44-30)10-11-33-25(26)17-4-5-17)29(38-31(34-16)35-20-3-2-12-43-14-20)36-22-13-18(27(39)28(22)40)15-45(41,42)21-8-6-19(32)7-9-21/h6-11,17-18,20,22,27-28,39-40H,2-5,12-15H2,1H3,(H2,34,35,36,38)/t18-,20?,22-,27-,28+/m1/s1
InChIKeyPMPILNNTOMVRAL-ZGIDNPCPSA-N
MW654.79 g/mol
LogP4.06
Rot. Bonds9

About (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

(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 (PubChem CID 90366308) has the molecular formula C31H35FN6O5S2 and a molecular weight of 654.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90366308
Molecular FormulaC31H35FN6O5S2
Molecular Weight654.79 g/mol
Exact Mass654.21
IUPAC Name(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
SMILESCc1nc(NC2CCCOC2)nc(N[C@@H]2C[C@H](CS(=O)(=O)c3ccc(F)cc3)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1
InChIInChI=1S/C31H35FN6O5S2/c1-16-24(30-37-26-23(44-30)10-11-33-25(26)17-4-5-17)29(38-31(34-16)35-20-3-2-12-43-14-20)36-22-13-18(27(39)28(22)40)15-45(41,42)21-8-6-19(32)7-9-21/h6-11,17-18,20,22,27-28,39-40H,2-5,12-15H2,1H3,(H2,34,35,36,38)/t18-,20?,22-,27-,28+/m1/s1
InChIKeyPMPILNNTOMVRAL-ZGIDNPCPSA-N
XLogP4.06
TPSA159.45 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.79
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(NC2CCCOC2)nc(N[C@@H]2C[C@H](CS(=O)(=O)c3ccc(F)cc3)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1.
What is the InChIKey of (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?
The InChIKey is PMPILNNTOMVRAL-ZGIDNPCPSA-N. The full InChI is InChI=1S/C31H35FN6O5S2/c1-16-24(30-37-26-23(44-30)10-11-33-25(26)17-4-5-17)29(38-31(34-16)35-20-3-2-12-43-14-20)36-22-13-18(27(39)28(22)40)15-45(41,42)21-8-6-19(32)7-9-21/h6-11,17-18,20,22,27-28,39-40H,2-5,12-15H2,1H3,(H2,34,35,36,38)/t18-,20?,22-,27-,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 654.79 g/mol, XLogP of 4.06, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90366308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).