[(1R,3R,4R)-3-[[2-amino-6-chloro-5-(5-methyl-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol

C20H23ClN4O2 — CID 89101078

IUPAC[(1R,3R,4R)-3-[[2-amino-6-chloro-5-(5-methyl-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol
SMILESCc1ccc2oc(-c3c(Cl)nc(N)nc3N[C@@H]3C[C@H](CO)C[C@H]3C)cc2c1
InChIInChI=1S/C20H23ClN4O2/c1-10-3-4-15-13(5-10)8-16(27-15)17-18(21)24-20(22)25-19(17)23-14-7-12(9-26)6-11(14)2/h3-5,8,11-12,14,26H,6-7,9H2,1-2H3,(H3,22,23,24,25)/t11-,12-,14-/m1/s1
InChIKeyIRJMSHFULHSCLT-YRGRVCCFSA-N
MW386.88 g/mol
LogP4.25
Rot. Bonds4

About [(1R,3R,4R)-3-[[2-amino-6-chloro-5-(5-methyl-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol

[(1R,3R,4R)-3-[[2-amino-6-chloro-5-(5-methyl-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol (PubChem CID 89101078) has the molecular formula C20H23ClN4O2 and a molecular weight of 386.88 g/mol. Its IUPAC name is [(1R,3R,4R)-3-[[2-amino-6-chloro-5-(5-methyl-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,3R,4R)-3-[[2-amino-6-chloro-5-(5-methyl-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol
PubChem CID89101078
Molecular FormulaC20H23ClN4O2
Molecular Weight386.88 g/mol
Exact Mass386.15
IUPAC Name[(1R,3R,4R)-3-[[2-amino-6-chloro-5-(5-methyl-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol
SMILESCc1ccc2oc(-c3c(Cl)nc(N)nc3N[C@@H]3C[C@H](CO)C[C@H]3C)cc2c1
InChIInChI=1S/C20H23ClN4O2/c1-10-3-4-15-13(5-10)8-16(27-15)17-18(21)24-20(22)25-19(17)23-14-7-12(9-26)6-11(14)2/h3-5,8,11-12,14,26H,6-7,9H2,1-2H3,(H3,22,23,24,25)/t11-,12-,14-/m1/s1
InChIKeyIRJMSHFULHSCLT-YRGRVCCFSA-N
XLogP4.25
TPSA97.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R)-3-[[2-amino-6-chloro-5-(5-methyl-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol?
The IUPAC name of [(1R,3R,4R)-3-[[2-amino-6-chloro-5-(5-methyl-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol (CID 89101078) is [(1R,3R,4R)-3-[[2-amino-6-chloro-5-(5-methyl-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol.
What is the SMILES notation for [(1R,3R,4R)-3-[[2-amino-6-chloro-5-(5-methyl-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol?
The canonical SMILES for [(1R,3R,4R)-3-[[2-amino-6-chloro-5-(5-methyl-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol is Cc1ccc2oc(-c3c(Cl)nc(N)nc3N[C@@H]3C[C@H](CO)C[C@H]3C)cc2c1.
What is the InChIKey of [(1R,3R,4R)-3-[[2-amino-6-chloro-5-(5-methyl-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol?
The InChIKey is IRJMSHFULHSCLT-YRGRVCCFSA-N. The full InChI is InChI=1S/C20H23ClN4O2/c1-10-3-4-15-13(5-10)8-16(27-15)17-18(21)24-20(22)25-19(17)23-14-7-12(9-26)6-11(14)2/h3-5,8,11-12,14,26H,6-7,9H2,1-2H3,(H3,22,23,24,25)/t11-,12-,14-/m1/s1.
What are the key properties of [(1R,3R,4R)-3-[[2-amino-6-chloro-5-(5-methyl-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol?
[(1R,3R,4R)-3-[[2-amino-6-chloro-5-(5-methyl-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol has a molecular weight of 386.88 g/mol, XLogP of 4.25, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R)-3-[[2-amino-6-chloro-5-(5-methyl-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol is sourced from PubChem (CID 89101078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).