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

C28H34N8O3S — CID 90366261

IUPAC(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(NCC2CCN(c3ccccn3)CC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1
InChIInChI=1S/C28H34N8O3S/c1-16-23(27-34-20-14-29-9-5-21(20)40-27)26(33-19-12-18(15-37)24(38)25(19)39)35-28(32-16)31-13-17-6-10-36(11-7-17)22-4-2-3-8-30-22/h2-5,8-9,14,17-19,24-25,37-39H,6-7,10-13,15H2,1H3,(H2,31,32,33,35)/t18-,19-,24-,25+/m1/s1
InChIKeyFRWDFNKUOCVUFK-UEUXDIAVSA-N
MW562.70 g/mol
LogP2.69
Rot. Bonds8

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

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 90366261) has the molecular formula C28H34N8O3S and a molecular weight of 562.70 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID90366261
Molecular FormulaC28H34N8O3S
Molecular Weight562.70 g/mol
Exact Mass562.25
IUPAC Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(NCC2CCN(c3ccccn3)CC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1
InChIInChI=1S/C28H34N8O3S/c1-16-23(27-34-20-14-29-9-5-21(20)40-27)26(33-19-12-18(15-37)24(38)25(19)39)35-28(32-16)31-13-17-6-10-36(11-7-17)22-4-2-3-8-30-22/h2-5,8-9,14,17-19,24-25,37-39H,6-7,10-13,15H2,1H3,(H2,31,32,33,35)/t18-,19-,24-,25+/m1/s1
InChIKeyFRWDFNKUOCVUFK-UEUXDIAVSA-N
XLogP2.69
TPSA152.44 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.70
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 90366261) is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is Cc1nc(NCC2CCN(c3ccccn3)CC2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1.
What is the InChIKey of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is FRWDFNKUOCVUFK-UEUXDIAVSA-N. The full InChI is InChI=1S/C28H34N8O3S/c1-16-23(27-34-20-14-29-9-5-21(20)40-27)26(33-19-12-18(15-37)24(38)25(19)39)35-28(32-16)31-13-17-6-10-36(11-7-17)22-4-2-3-8-30-22/h2-5,8-9,14,17-19,24-25,37-39H,6-7,10-13,15H2,1H3,(H2,31,32,33,35)/t18-,19-,24-,25+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 562.70 g/mol, XLogP of 2.69, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[(1-pyridin-2-ylpiperidin-4-yl)methylamino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 90366261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).