(1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride

C22H30ClN5O5 — CID 70690568

IUPAC(1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride
SMILESCCOc1cc2cc(-c3c(C)nc(NC)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2c(C)n1.Cl
InChIInChI=1S/C22H29N5O5.ClH/c1-5-31-16-8-12-7-15(32-20(12)11(3)24-16)17-10(2)25-22(23-4)27-21(17)26-14-6-13(9-28)18(29)19(14)30;/h7-8,13-14,18-19,28-30H,5-6,9H2,1-4H3,(H2,23,25,26,27);1H/t13-,14-,18-,19+;/m1./s1
InChIKeyKHVBCGUNMJACBC-XYBCGXLYSA-N
MW479.97 g/mol
LogP2.28
Rot. Bonds7

About (1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride

(1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride (PubChem CID 70690568) has the molecular formula C22H30ClN5O5 and a molecular weight of 479.97 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride
PubChem CID70690568
Molecular FormulaC22H30ClN5O5
Molecular Weight479.97 g/mol
Exact Mass479.19
IUPAC Name(1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride
SMILESCCOc1cc2cc(-c3c(C)nc(NC)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2c(C)n1.Cl
InChIInChI=1S/C22H29N5O5.ClH/c1-5-31-16-8-12-7-15(32-20(12)11(3)24-16)17-10(2)25-22(23-4)27-21(17)26-14-6-13(9-28)18(29)19(14)30;/h7-8,13-14,18-19,28-30H,5-6,9H2,1-4H3,(H2,23,25,26,27);1H/t13-,14-,18-,19+;/m1./s1
InChIKeyKHVBCGUNMJACBC-XYBCGXLYSA-N
XLogP2.28
TPSA145.79 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride?
The IUPAC name of (1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride (CID 70690568) is (1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride?
The canonical SMILES for (1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride is CCOc1cc2cc(-c3c(C)nc(NC)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2c(C)n1.Cl.
What is the InChIKey of (1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride?
The InChIKey is KHVBCGUNMJACBC-XYBCGXLYSA-N. The full InChI is InChI=1S/C22H29N5O5.ClH/c1-5-31-16-8-12-7-15(32-20(12)11(3)24-16)17-10(2)25-22(23-4)27-21(17)26-14-6-13(9-28)18(29)19(14)30;/h7-8,13-14,18-19,28-30H,5-6,9H2,1-4H3,(H2,23,25,26,27);1H/t13-,14-,18-,19+;/m1./s1.
What are the key properties of (1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride?
(1R,2S,3R,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride has a molecular weight of 479.97 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,5R)-3-[[5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(methylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride is sourced from PubChem (CID 70690568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).