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

C26H38ClN5O5 — CID 70696801

IUPAC(1R,2S,3R,5R)-3-[[2-(2,2-dimethylpropylamino)-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride
SMILESCCOc1cc2cc(-c3c(C)nc(NCC(C)(C)C)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2c(C)n1.Cl
InChIInChI=1S/C26H37N5O5.ClH/c1-7-35-19-10-15-9-18(36-23(15)14(3)28-19)20-13(2)29-25(27-12-26(4,5)6)31-24(20)30-17-8-16(11-32)21(33)22(17)34;/h9-10,16-17,21-22,32-34H,7-8,11-12H2,1-6H3,(H2,27,29,30,31);1H/t16-,17-,21-,22+;/m1./s1
InChIKeyMYZZTJISYFFLNA-SYYVJMEDSA-N
MW536.07 g/mol
LogP3.69
Rot. Bonds8

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

(1R,2S,3R,5R)-3-[[2-(2,2-dimethylpropylamino)-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride (PubChem CID 70696801) has the molecular formula C26H38ClN5O5 and a molecular weight of 536.07 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-(2,2-dimethylpropylamino)-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[2-(2,2-dimethylpropylamino)-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride
PubChem CID70696801
Molecular FormulaC26H38ClN5O5
Molecular Weight536.07 g/mol
Exact Mass535.26
IUPAC Name(1R,2S,3R,5R)-3-[[2-(2,2-dimethylpropylamino)-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride
SMILESCCOc1cc2cc(-c3c(C)nc(NCC(C)(C)C)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2c(C)n1.Cl
InChIInChI=1S/C26H37N5O5.ClH/c1-7-35-19-10-15-9-18(36-23(15)14(3)28-19)20-13(2)29-25(27-12-26(4,5)6)31-24(20)30-17-8-16(11-32)21(33)22(17)34;/h9-10,16-17,21-22,32-34H,7-8,11-12H2,1-6H3,(H2,27,29,30,31);1H/t16-,17-,21-,22+;/m1./s1
InChIKeyMYZZTJISYFFLNA-SYYVJMEDSA-N
XLogP3.69
TPSA145.79 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.07
LogP ≤ 53.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (1R,2S,3R,5R)-3-[[2-(2,2-dimethylpropylamino)-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-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-[[2-(2,2-dimethylpropylamino)-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride?
The IUPAC name of (1R,2S,3R,5R)-3-[[2-(2,2-dimethylpropylamino)-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride (CID 70696801) is (1R,2S,3R,5R)-3-[[2-(2,2-dimethylpropylamino)-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[2-(2,2-dimethylpropylamino)-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride?
The canonical SMILES for (1R,2S,3R,5R)-3-[[2-(2,2-dimethylpropylamino)-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride is CCOc1cc2cc(-c3c(C)nc(NCC(C)(C)C)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-[[2-(2,2-dimethylpropylamino)-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride?
The InChIKey is MYZZTJISYFFLNA-SYYVJMEDSA-N. The full InChI is InChI=1S/C26H37N5O5.ClH/c1-7-35-19-10-15-9-18(36-23(15)14(3)28-19)20-13(2)29-25(27-12-26(4,5)6)31-24(20)30-17-8-16(11-32)21(33)22(17)34;/h9-10,16-17,21-22,32-34H,7-8,11-12H2,1-6H3,(H2,27,29,30,31);1H/t16-,17-,21-,22+;/m1./s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-(2,2-dimethylpropylamino)-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride?
(1R,2S,3R,5R)-3-[[2-(2,2-dimethylpropylamino)-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride has a molecular weight of 536.07 g/mol, XLogP of 3.69, 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-[[2-(2,2-dimethylpropylamino)-5-(5-ethoxy-7-methylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride is sourced from PubChem (CID 70696801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).