2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-1-benzofuran-6-carboxamide

C19H20ClN5O5 — CID 58570901

IUPAC2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-1-benzofuran-6-carboxamide
SMILESNC(=O)c1ccc2cc(-c3c(Cl)nc(N)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2c1
InChIInChI=1S/C19H20ClN5O5/c20-16-13(12-4-7-1-2-8(17(21)29)5-11(7)30-12)18(25-19(22)24-16)23-10-3-9(6-26)14(27)15(10)28/h1-2,4-5,9-10,14-15,26-28H,3,6H2,(H2,21,29)(H3,22,23,24,25)/t9-,10-,14-,15+/m1/s1
InChIKeyGVQPFOFNQKTFTI-IDMWTJEOSA-N
MW433.85 g/mol
LogP0.74
Rot. Bonds5

About 2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-1-benzofuran-6-carboxamide

2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-1-benzofuran-6-carboxamide (PubChem CID 58570901) has the molecular formula C19H20ClN5O5 and a molecular weight of 433.85 g/mol. Its IUPAC name is 2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-1-benzofuran-6-carboxamide.

Molecular Properties

Compound Name2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-1-benzofuran-6-carboxamide
PubChem CID58570901
Molecular FormulaC19H20ClN5O5
Molecular Weight433.85 g/mol
Exact Mass433.12
IUPAC Name2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-1-benzofuran-6-carboxamide
SMILESNC(=O)c1ccc2cc(-c3c(Cl)nc(N)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2c1
InChIInChI=1S/C19H20ClN5O5/c20-16-13(12-4-7-1-2-8(17(21)29)5-11(7)30-12)18(25-19(22)24-16)23-10-3-9(6-26)14(27)15(10)28/h1-2,4-5,9-10,14-15,26-28H,3,6H2,(H2,21,29)(H3,22,23,24,25)/t9-,10-,14-,15+/m1/s1
InChIKeyGVQPFOFNQKTFTI-IDMWTJEOSA-N
XLogP0.74
TPSA180.75 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.85
LogP ≤ 50.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-1-benzofuran-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-1-benzofuran-6-carboxamide?
The IUPAC name of 2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-1-benzofuran-6-carboxamide (CID 58570901) is 2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-1-benzofuran-6-carboxamide.
What is the SMILES notation for 2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-1-benzofuran-6-carboxamide?
The canonical SMILES for 2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-1-benzofuran-6-carboxamide is NC(=O)c1ccc2cc(-c3c(Cl)nc(N)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2c1.
What is the InChIKey of 2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-1-benzofuran-6-carboxamide?
The InChIKey is GVQPFOFNQKTFTI-IDMWTJEOSA-N. The full InChI is InChI=1S/C19H20ClN5O5/c20-16-13(12-4-7-1-2-8(17(21)29)5-11(7)30-12)18(25-19(22)24-16)23-10-3-9(6-26)14(27)15(10)28/h1-2,4-5,9-10,14-15,26-28H,3,6H2,(H2,21,29)(H3,22,23,24,25)/t9-,10-,14-,15+/m1/s1.
What are the key properties of 2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-1-benzofuran-6-carboxamide?
2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-1-benzofuran-6-carboxamide has a molecular weight of 433.85 g/mol, XLogP of 0.74, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-1-benzofuran-6-carboxamide is sourced from PubChem (CID 58570901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).