(1R,2S,3R,4R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(ethylamino)-6-methylpyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol

C22H28N6O3S — CID 90365962

IUPAC(1R,2S,3R,4R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(ethylamino)-6-methylpyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCCNc1nc(C)c(-c2nc3c(C4CC4)nccc3s2)c(N[C@@H]2[C@H](CO)C[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C22H28N6O3S/c1-3-23-22-25-10(2)15(20(28-22)26-17-12(9-29)8-13(30)19(17)31)21-27-18-14(32-21)6-7-24-16(18)11-4-5-11/h6-7,11-13,17,19,29-31H,3-5,8-9H2,1-2H3,(H2,23,25,26,28)/t12-,13+,17+,19+/m0/s1
InChIKeyXFCOMLZCSBJJMD-CKFGLLJZSA-N
MW456.57 g/mol
LogP2.28
Rot. Bonds7

About (1R,2S,3R,4R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(ethylamino)-6-methylpyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,4R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(ethylamino)-6-methylpyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 90365962) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(ethylamino)-6-methylpyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(ethylamino)-6-methylpyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID90365962
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC Name(1R,2S,3R,4R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(ethylamino)-6-methylpyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCCNc1nc(C)c(-c2nc3c(C4CC4)nccc3s2)c(N[C@@H]2[C@H](CO)C[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C22H28N6O3S/c1-3-23-22-25-10(2)15(20(28-22)26-17-12(9-29)8-13(30)19(17)31)21-27-18-14(32-21)6-7-24-16(18)11-4-5-11/h6-7,11-13,17,19,29-31H,3-5,8-9H2,1-2H3,(H2,23,25,26,28)/t12-,13+,17+,19+/m0/s1
InChIKeyXFCOMLZCSBJJMD-CKFGLLJZSA-N
XLogP2.28
TPSA136.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (1R,2S,3R,4R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(ethylamino)-6-methylpyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(ethylamino)-6-methylpyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,4R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(ethylamino)-6-methylpyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol (CID 90365962) is (1R,2S,3R,4R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(ethylamino)-6-methylpyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,4R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(ethylamino)-6-methylpyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,4R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(ethylamino)-6-methylpyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol is CCNc1nc(C)c(-c2nc3c(C4CC4)nccc3s2)c(N[C@@H]2[C@H](CO)C[C@@H](O)[C@H]2O)n1.
What is the InChIKey of (1R,2S,3R,4R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(ethylamino)-6-methylpyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is XFCOMLZCSBJJMD-CKFGLLJZSA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-3-23-22-25-10(2)15(20(28-22)26-17-12(9-29)8-13(30)19(17)31)21-27-18-14(32-21)6-7-24-16(18)11-4-5-11/h6-7,11-13,17,19,29-31H,3-5,8-9H2,1-2H3,(H2,23,25,26,28)/t12-,13+,17+,19+/m0/s1.
What are the key properties of (1R,2S,3R,4R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(ethylamino)-6-methylpyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,4R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(ethylamino)-6-methylpyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 456.57 g/mol, XLogP of 2.28, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(ethylamino)-6-methylpyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 90365962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).