(3R,4S,5R)-2-[5-chloro-7-(1-phenylpropan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C20H23ClN4O4 — CID 46873881

IUPAC(3R,4S,5R)-2-[5-chloro-7-(1-phenylpropan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(Cc1ccccc1)Nc1cc(Cl)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H23ClN4O4/c1-11(7-12-5-3-2-4-6-12)23-13-8-15(21)24-19-16(13)22-10-25(19)20-18(28)17(27)14(9-26)29-20/h2-6,8,10-11,14,17-18,20,26-28H,7,9H2,1H3,(H,23,24)/t11?,14-,17-,18-,20?/m1/s1
InChIKeyRCLBIIKVOWLZIW-UPHLJAQNSA-N
MW418.88 g/mol
LogP1.74
Rot. Bonds6

About (3R,4S,5R)-2-[5-chloro-7-(1-phenylpropan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-[5-chloro-7-(1-phenylpropan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46873881) has the molecular formula C20H23ClN4O4 and a molecular weight of 418.88 g/mol. Its IUPAC name is (3R,4S,5R)-2-[5-chloro-7-(1-phenylpropan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[5-chloro-7-(1-phenylpropan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46873881
Molecular FormulaC20H23ClN4O4
Molecular Weight418.88 g/mol
Exact Mass418.14
IUPAC Name(3R,4S,5R)-2-[5-chloro-7-(1-phenylpropan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCC(Cc1ccccc1)Nc1cc(Cl)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H23ClN4O4/c1-11(7-12-5-3-2-4-6-12)23-13-8-15(21)24-19-16(13)22-10-25(19)20-18(28)17(27)14(9-26)29-20/h2-6,8,10-11,14,17-18,20,26-28H,7,9H2,1H3,(H,23,24)/t11?,14-,17-,18-,20?/m1/s1
InChIKeyRCLBIIKVOWLZIW-UPHLJAQNSA-N
XLogP1.74
TPSA112.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (3R,4S,5R)-2-[5-chloro-7-(1-phenylpropan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[5-chloro-7-(1-phenylpropan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[5-chloro-7-(1-phenylpropan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46873881) is (3R,4S,5R)-2-[5-chloro-7-(1-phenylpropan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[5-chloro-7-(1-phenylpropan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[5-chloro-7-(1-phenylpropan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CC(Cc1ccccc1)Nc1cc(Cl)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-2-[5-chloro-7-(1-phenylpropan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is RCLBIIKVOWLZIW-UPHLJAQNSA-N. The full InChI is InChI=1S/C20H23ClN4O4/c1-11(7-12-5-3-2-4-6-12)23-13-8-15(21)24-19-16(13)22-10-25(19)20-18(28)17(27)14(9-26)29-20/h2-6,8,10-11,14,17-18,20,26-28H,7,9H2,1H3,(H,23,24)/t11?,14-,17-,18-,20?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[5-chloro-7-(1-phenylpropan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[5-chloro-7-(1-phenylpropan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 418.88 g/mol, XLogP of 1.74, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[5-chloro-7-(1-phenylpropan-2-ylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46873881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).