(1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(spiro[2.3]hexan-5-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C27H34N6O3S — CID 53374492

IUPAC(1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(spiro[2.3]hexan-5-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(NCC2CC3(CC3)C2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1
InChIInChI=1S/C27H34N6O3S/c1-13-19(25-32-21-18(37-25)4-7-28-20(21)15-2-3-15)24(31-17-8-16(12-34)22(35)23(17)36)33-26(30-13)29-11-14-9-27(10-14)5-6-27/h4,7,14-17,22-23,34-36H,2-3,5-6,8-12H2,1H3,(H2,29,30,31,33)/t16-,17-,22-,23+/m1/s1
InChIKeyLORXLSNLEIMVGF-UOGRCSNTSA-N
MW522.68 g/mol
LogP3.45
Rot. Bonds8

About (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(spiro[2.3]hexan-5-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(spiro[2.3]hexan-5-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 53374492) has the molecular formula C27H34N6O3S and a molecular weight of 522.68 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(spiro[2.3]hexan-5-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(spiro[2.3]hexan-5-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID53374492
Molecular FormulaC27H34N6O3S
Molecular Weight522.68 g/mol
Exact Mass522.24
IUPAC Name(1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(spiro[2.3]hexan-5-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(NCC2CC3(CC3)C2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1
InChIInChI=1S/C27H34N6O3S/c1-13-19(25-32-21-18(37-25)4-7-28-20(21)15-2-3-15)24(31-17-8-16(12-34)22(35)23(17)36)33-26(30-13)29-11-14-9-27(10-14)5-6-27/h4,7,14-17,22-23,34-36H,2-3,5-6,8-12H2,1H3,(H2,29,30,31,33)/t16-,17-,22-,23+/m1/s1
InChIKeyLORXLSNLEIMVGF-UOGRCSNTSA-N
XLogP3.45
TPSA136.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.68
LogP ≤ 53.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(spiro[2.3]hexan-5-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(spiro[2.3]hexan-5-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(spiro[2.3]hexan-5-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 53374492) is (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(spiro[2.3]hexan-5-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(spiro[2.3]hexan-5-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(spiro[2.3]hexan-5-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(NCC2CC3(CC3)C2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(spiro[2.3]hexan-5-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is LORXLSNLEIMVGF-UOGRCSNTSA-N. The full InChI is InChI=1S/C27H34N6O3S/c1-13-19(25-32-21-18(37-25)4-7-28-20(21)15-2-3-15)24(31-17-8-16(12-34)22(35)23(17)36)33-26(30-13)29-11-14-9-27(10-14)5-6-27/h4,7,14-17,22-23,34-36H,2-3,5-6,8-12H2,1H3,(H2,29,30,31,33)/t16-,17-,22-,23+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(spiro[2.3]hexan-5-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(spiro[2.3]hexan-5-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 522.68 g/mol, XLogP of 3.45, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-(spiro[2.3]hexan-5-ylmethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 53374492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).