(1R,2S,3R,5R)-3-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C29H35N5O6 — CID 58570367

IUPAC(1R,2S,3R,5R)-3-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCCc1cc2cc(-c3c(C)nc(NCc4cc(OC)cc(OC)c4)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2cn1
InChIInChI=1S/C29H35N5O6/c1-5-19-8-17-10-23(40-24(17)13-30-19)25-15(2)32-29(31-12-16-6-20(38-3)11-21(7-16)39-4)34-28(25)33-22-9-18(14-35)26(36)27(22)37/h6-8,10-11,13,18,22,26-27,35-37H,5,9,12,14H2,1-4H3,(H2,31,32,33,34)/t18-,22-,26-,27+/m1/s1
InChIKeyGALDLBQWUCUMQR-URNGHQJGSA-N
MW549.63 g/mol
LogP3.30
Rot. Bonds10

About (1R,2S,3R,5R)-3-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58570367) has the molecular formula C29H35N5O6 and a molecular weight of 549.63 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID58570367
Molecular FormulaC29H35N5O6
Molecular Weight549.63 g/mol
Exact Mass549.26
IUPAC Name(1R,2S,3R,5R)-3-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCCc1cc2cc(-c3c(C)nc(NCc4cc(OC)cc(OC)c4)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2cn1
InChIInChI=1S/C29H35N5O6/c1-5-19-8-17-10-23(40-24(17)13-30-19)25-15(2)32-29(31-12-16-6-20(38-3)11-21(7-16)39-4)34-28(25)33-22-9-18(14-35)26(36)27(22)37/h6-8,10-11,13,18,22,26-27,35-37H,5,9,12,14H2,1-4H3,(H2,31,32,33,34)/t18-,22-,26-,27+/m1/s1
InChIKeyGALDLBQWUCUMQR-URNGHQJGSA-N
XLogP3.30
TPSA155.02 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 53.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (1R,2S,3R,5R)-3-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-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-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58570367) is (1R,2S,3R,5R)-3-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is CCc1cc2cc(-c3c(C)nc(NCc4cc(OC)cc(OC)c4)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2cn1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is GALDLBQWUCUMQR-URNGHQJGSA-N. The full InChI is InChI=1S/C29H35N5O6/c1-5-19-8-17-10-23(40-24(17)13-30-19)25-15(2)32-29(31-12-16-6-20(38-3)11-21(7-16)39-4)34-28(25)33-22-9-18(14-35)26(36)27(22)37/h6-8,10-11,13,18,22,26-27,35-37H,5,9,12,14H2,1-4H3,(H2,31,32,33,34)/t18-,22-,26-,27+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 549.63 g/mol, XLogP of 3.30, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 58570367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).