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

C29H32N8O3S — CID 70684682

IUPAC(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(N[C@H](C)c2ccc(-c3cnn(C)c3)cc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1
InChIInChI=1S/C29H32N8O3S/c1-15(17-4-6-18(7-5-17)20-11-31-37(3)13-20)32-29-33-16(2)24(28-35-22-12-30-9-8-23(22)41-28)27(36-29)34-21-10-19(14-38)25(39)26(21)40/h4-9,11-13,15,19,21,25-26,38-40H,10,14H2,1-3H3,(H2,32,33,34,36)/t15-,19-,21-,25-,26+/m1/s1
InChIKeyDRSLPPUGUQKXRK-UHCVAXJUSA-N
MW572.70 g/mol
LogP3.54
Rot. Bonds8

About (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-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-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 70684682) has the molecular formula C29H32N8O3S and a molecular weight of 572.70 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-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-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID70684682
Molecular FormulaC29H32N8O3S
Molecular Weight572.70 g/mol
Exact Mass572.23
IUPAC Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(N[C@H](C)c2ccc(-c3cnn(C)c3)cc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2cnccc2s1
InChIInChI=1S/C29H32N8O3S/c1-15(17-4-6-18(7-5-17)20-11-31-37(3)13-20)32-29-33-16(2)24(28-35-22-12-30-9-8-23(22)41-28)27(36-29)34-21-10-19(14-38)25(39)26(21)40/h4-9,11-13,15,19,21,25-26,38-40H,10,14H2,1-3H3,(H2,32,33,34,36)/t15-,19-,21-,25-,26+/m1/s1
InChIKeyDRSLPPUGUQKXRK-UHCVAXJUSA-N
XLogP3.54
TPSA154.13 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.70
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-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-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-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-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 70684682) is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-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-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-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-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is Cc1nc(N[C@H](C)c2ccc(-c3cnn(C)c3)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-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is DRSLPPUGUQKXRK-UHCVAXJUSA-N. The full InChI is InChI=1S/C29H32N8O3S/c1-15(17-4-6-18(7-5-17)20-11-31-37(3)13-20)32-29-33-16(2)24(28-35-22-12-30-9-8-23(22)41-28)27(36-29)34-21-10-19(14-38)25(39)26(21)40/h4-9,11-13,15,19,21,25-26,38-40H,10,14H2,1-3H3,(H2,32,33,34,36)/t15-,19-,21-,25-,26+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-2-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-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-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 572.70 g/mol, XLogP of 3.54, 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-[[(1R)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 70684682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).