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

C20H22ClN5O5 — CID 58570997

IUPAC2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-N-methyl-1-benzofuran-5-carboxamide
SMILESCNC(=O)c1ccc2oc(-c3c(Cl)nc(N)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)cc2c1
InChIInChI=1S/C20H22ClN5O5/c1-23-19(30)8-2-3-12-9(4-8)6-13(31-12)14-17(21)25-20(22)26-18(14)24-11-5-10(7-27)15(28)16(11)29/h2-4,6,10-11,15-16,27-29H,5,7H2,1H3,(H,23,30)(H3,22,24,25,26)/t10-,11-,15-,16+/m1/s1
InChIKeyDIZYONNFVYXDEB-WVATUKLVSA-N
MW447.88 g/mol
LogP1.00
Rot. Bonds5

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

2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-N-methyl-1-benzofuran-5-carboxamide (PubChem CID 58570997) has the molecular formula C20H22ClN5O5 and a molecular weight of 447.88 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]-N-methyl-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-N-methyl-1-benzofuran-5-carboxamide
PubChem CID58570997
Molecular FormulaC20H22ClN5O5
Molecular Weight447.88 g/mol
Exact Mass447.13
IUPAC Name2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-N-methyl-1-benzofuran-5-carboxamide
SMILESCNC(=O)c1ccc2oc(-c3c(Cl)nc(N)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)cc2c1
InChIInChI=1S/C20H22ClN5O5/c1-23-19(30)8-2-3-12-9(4-8)6-13(31-12)14-17(21)25-20(22)26-18(14)24-11-5-10(7-27)15(28)16(11)29/h2-4,6,10-11,15-16,27-29H,5,7H2,1H3,(H,23,30)(H3,22,24,25,26)/t10-,11-,15-,16+/m1/s1
InChIKeyDIZYONNFVYXDEB-WVATUKLVSA-N
XLogP1.00
TPSA166.76 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.88
LogP ≤ 51.00
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]-N-methyl-1-benzofuran-5-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]-N-methyl-1-benzofuran-5-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]-N-methyl-1-benzofuran-5-carboxamide (CID 58570997) is 2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-N-methyl-1-benzofuran-5-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]-N-methyl-1-benzofuran-5-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]-N-methyl-1-benzofuran-5-carboxamide is CNC(=O)c1ccc2oc(-c3c(Cl)nc(N)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)cc2c1.
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]-N-methyl-1-benzofuran-5-carboxamide?
The InChIKey is DIZYONNFVYXDEB-WVATUKLVSA-N. The full InChI is InChI=1S/C20H22ClN5O5/c1-23-19(30)8-2-3-12-9(4-8)6-13(31-12)14-17(21)25-20(22)26-18(14)24-11-5-10(7-27)15(28)16(11)29/h2-4,6,10-11,15-16,27-29H,5,7H2,1H3,(H,23,30)(H3,22,24,25,26)/t10-,11-,15-,16+/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]-N-methyl-1-benzofuran-5-carboxamide?
2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-N-methyl-1-benzofuran-5-carboxamide has a molecular weight of 447.88 g/mol, XLogP of 1.00, 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]-N-methyl-1-benzofuran-5-carboxamide is sourced from PubChem (CID 58570997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).