(1S,2R,3S)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methyl-3-(methylsulfonylmethyl)-2-phenylmethoxycyclopentan-1-ol

C32H40N6O4S2 — CID 90369036

IUPAC(1S,2R,3S)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methyl-3-(methylsulfonylmethyl)-2-phenylmethoxycyclopentan-1-ol
SMILESCc1nc(N[C@H](C)C2CC2)nc(NC2C[C@H](CS(C)(=O)=O)[C@@H](OCc3ccccc3)[C@@]2(C)O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C32H40N6O4S2/c1-18(22-11-12-22)34-31-35-19(2)26(30-37-27-20(3)33-14-13-24(27)43-30)29(38-31)36-25-15-23(17-44(5,40)41)28(32(25,4)39)42-16-21-9-7-6-8-10-21/h6-10,13-14,18,22-23,25,28,39H,11-12,15-17H2,1-5H3,(H2,34,35,36,38)/t18-,23-,25?,28-,32+/m1/s1
InChIKeyZVVJUXOTICBONK-HZSNYNEZSA-N
MW636.84 g/mol
LogP5.16
Rot. Bonds11

About (1S,2R,3S)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methyl-3-(methylsulfonylmethyl)-2-phenylmethoxycyclopentan-1-ol

(1S,2R,3S)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methyl-3-(methylsulfonylmethyl)-2-phenylmethoxycyclopentan-1-ol (PubChem CID 90369036) has the molecular formula C32H40N6O4S2 and a molecular weight of 636.84 g/mol. Its IUPAC name is (1S,2R,3S)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methyl-3-(methylsulfonylmethyl)-2-phenylmethoxycyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2R,3S)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methyl-3-(methylsulfonylmethyl)-2-phenylmethoxycyclopentan-1-ol
PubChem CID90369036
Molecular FormulaC32H40N6O4S2
Molecular Weight636.84 g/mol
Exact Mass636.26
IUPAC Name(1S,2R,3S)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methyl-3-(methylsulfonylmethyl)-2-phenylmethoxycyclopentan-1-ol
SMILESCc1nc(N[C@H](C)C2CC2)nc(NC2C[C@H](CS(C)(=O)=O)[C@@H](OCc3ccccc3)[C@@]2(C)O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C32H40N6O4S2/c1-18(22-11-12-22)34-31-35-19(2)26(30-37-27-20(3)33-14-13-24(27)43-30)29(38-31)36-25-15-23(17-44(5,40)41)28(32(25,4)39)42-16-21-9-7-6-8-10-21/h6-10,13-14,18,22-23,25,28,39H,11-12,15-17H2,1-5H3,(H2,34,35,36,38)/t18-,23-,25?,28-,32+/m1/s1
InChIKeyZVVJUXOTICBONK-HZSNYNEZSA-N
XLogP5.16
TPSA139.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.84
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (1S,2R,3S)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methyl-3-(methylsulfonylmethyl)-2-phenylmethoxycyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methyl-3-(methylsulfonylmethyl)-2-phenylmethoxycyclopentan-1-ol?
The IUPAC name of (1S,2R,3S)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methyl-3-(methylsulfonylmethyl)-2-phenylmethoxycyclopentan-1-ol (CID 90369036) is (1S,2R,3S)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methyl-3-(methylsulfonylmethyl)-2-phenylmethoxycyclopentan-1-ol.
What is the SMILES notation for (1S,2R,3S)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methyl-3-(methylsulfonylmethyl)-2-phenylmethoxycyclopentan-1-ol?
The canonical SMILES for (1S,2R,3S)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methyl-3-(methylsulfonylmethyl)-2-phenylmethoxycyclopentan-1-ol is Cc1nc(N[C@H](C)C2CC2)nc(NC2C[C@H](CS(C)(=O)=O)[C@@H](OCc3ccccc3)[C@@]2(C)O)c1-c1nc2c(C)nccc2s1.
What is the InChIKey of (1S,2R,3S)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methyl-3-(methylsulfonylmethyl)-2-phenylmethoxycyclopentan-1-ol?
The InChIKey is ZVVJUXOTICBONK-HZSNYNEZSA-N. The full InChI is InChI=1S/C32H40N6O4S2/c1-18(22-11-12-22)34-31-35-19(2)26(30-37-27-20(3)33-14-13-24(27)43-30)29(38-31)36-25-15-23(17-44(5,40)41)28(32(25,4)39)42-16-21-9-7-6-8-10-21/h6-10,13-14,18,22-23,25,28,39H,11-12,15-17H2,1-5H3,(H2,34,35,36,38)/t18-,23-,25?,28-,32+/m1/s1.
What are the key properties of (1S,2R,3S)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methyl-3-(methylsulfonylmethyl)-2-phenylmethoxycyclopentan-1-ol?
(1S,2R,3S)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methyl-3-(methylsulfonylmethyl)-2-phenylmethoxycyclopentan-1-ol has a molecular weight of 636.84 g/mol, XLogP of 5.16, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-5-[[2-[[(1R)-1-cyclopropylethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-1-methyl-3-(methylsulfonylmethyl)-2-phenylmethoxycyclopentan-1-ol is sourced from PubChem (CID 90369036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).