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

C25H34N6O3S — CID 122532240

IUPAC(1R,2S,5S)-3-[[2-(2-cyclopropylethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
SMILESCc1nc(NCCC2CC2)nc(NC2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C25H34N6O3S/c1-12-18(23-30-19-13(2)26-10-8-17(19)35-23)22(31-24(28-12)27-9-7-14-5-6-14)29-16-11-15(25(3,4)34)20(32)21(16)33/h8,10,14-16,20-21,32-34H,5-7,9,11H2,1-4H3,(H2,27,28,29,31)/t15-,16?,20+,21-/m0/s1
InChIKeyWMFADSCMKINRCD-TTWORVJVSA-N
MW498.65 g/mol
LogP3.27
Rot. Bonds8

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

(1R,2S,5S)-3-[[2-(2-cyclopropylethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol (PubChem CID 122532240) has the molecular formula C25H34N6O3S and a molecular weight of 498.65 g/mol. Its IUPAC name is (1R,2S,5S)-3-[[2-(2-cyclopropylethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,5S)-3-[[2-(2-cyclopropylethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
PubChem CID122532240
Molecular FormulaC25H34N6O3S
Molecular Weight498.65 g/mol
Exact Mass498.24
IUPAC Name(1R,2S,5S)-3-[[2-(2-cyclopropylethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
SMILESCc1nc(NCCC2CC2)nc(NC2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C25H34N6O3S/c1-12-18(23-30-19-13(2)26-10-8-17(19)35-23)22(31-24(28-12)27-9-7-14-5-6-14)29-16-11-15(25(3,4)34)20(32)21(16)33/h8,10,14-16,20-21,32-34H,5-7,9,11H2,1-4H3,(H2,27,28,29,31)/t15-,16?,20+,21-/m0/s1
InChIKeyWMFADSCMKINRCD-TTWORVJVSA-N
XLogP3.27
TPSA136.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[[2-(2-cyclopropylethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,5S)-3-[[2-(2-cyclopropylethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol (CID 122532240) is (1R,2S,5S)-3-[[2-(2-cyclopropylethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,5S)-3-[[2-(2-cyclopropylethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,5S)-3-[[2-(2-cyclopropylethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol is Cc1nc(NCCC2CC2)nc(NC2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1.
What is the InChIKey of (1R,2S,5S)-3-[[2-(2-cyclopropylethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol?
The InChIKey is WMFADSCMKINRCD-TTWORVJVSA-N. The full InChI is InChI=1S/C25H34N6O3S/c1-12-18(23-30-19-13(2)26-10-8-17(19)35-23)22(31-24(28-12)27-9-7-14-5-6-14)29-16-11-15(25(3,4)34)20(32)21(16)33/h8,10,14-16,20-21,32-34H,5-7,9,11H2,1-4H3,(H2,27,28,29,31)/t15-,16?,20+,21-/m0/s1.
What are the key properties of (1R,2S,5S)-3-[[2-(2-cyclopropylethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol?
(1R,2S,5S)-3-[[2-(2-cyclopropylethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol has a molecular weight of 498.65 g/mol, XLogP of 3.27, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[[2-(2-cyclopropylethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 122532240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).