(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-ethyl-6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C18H24ClN5O3 — CID 88566240

IUPAC(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-ethyl-6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCCc1nc(C)ccc1-c1c(Cl)nc(N)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H24ClN5O3/c1-3-11-10(5-4-8(2)21-11)13-16(19)23-18(20)24-17(13)22-12-6-9(7-25)14(26)15(12)27/h4-5,9,12,14-15,25-27H,3,6-7H2,1-2H3,(H3,20,22,23,24)/t9-,12-,14-,15+/m1/s1
InChIKeyPYTTVXZQMYXLTE-VHIFSBLJSA-N
MW393.88 g/mol
LogP1.16
Rot. Bonds5

About (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-ethyl-6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-ethyl-6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 88566240) has the molecular formula C18H24ClN5O3 and a molecular weight of 393.88 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-ethyl-6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-ethyl-6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID88566240
Molecular FormulaC18H24ClN5O3
Molecular Weight393.88 g/mol
Exact Mass393.16
IUPAC Name(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-ethyl-6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCCc1nc(C)ccc1-c1c(Cl)nc(N)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H24ClN5O3/c1-3-11-10(5-4-8(2)21-11)13-16(19)23-18(20)24-17(13)22-12-6-9(7-25)14(26)15(12)27/h4-5,9,12,14-15,25-27H,3,6-7H2,1-2H3,(H3,20,22,23,24)/t9-,12-,14-,15+/m1/s1
InChIKeyPYTTVXZQMYXLTE-VHIFSBLJSA-N
XLogP1.16
TPSA137.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-ethyl-6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol with MolForge

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Related Compounds

(1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-thiophen-2-ylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58571043
(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58571128
(1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-furo[3,2-b]pyridin-2-ylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570824
(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5,7-difluoro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570957
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
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
(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 88566236
(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 71593254
(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-thiophen-2-ylethynyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 46175745
(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-(2-methylsulfonylphenyl)ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 46176089
2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]-N-ethylbenzamide
CID 57402962
(1R,2S,3R)-3-[[2-amino-6-chloro-5-[(E)-2-(3-fluorophenyl)ethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 143946967

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-ethyl-6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-ethyl-6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 88566240) is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-ethyl-6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-ethyl-6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-ethyl-6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is CCc1nc(C)ccc1-c1c(Cl)nc(N)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-ethyl-6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is PYTTVXZQMYXLTE-VHIFSBLJSA-N. The full InChI is InChI=1S/C18H24ClN5O3/c1-3-11-10(5-4-8(2)21-11)13-16(19)23-18(20)24-17(13)22-12-6-9(7-25)14(26)15(12)27/h4-5,9,12,14-15,25-27H,3,6-7H2,1-2H3,(H3,20,22,23,24)/t9-,12-,14-,15+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-ethyl-6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-ethyl-6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 393.88 g/mol, XLogP of 1.16, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(2-ethyl-6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 88566240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).