1-[[2-amino-6-chloro-5-[2-(6-ethoxy-2-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-3-ethylbutane-1,4-diol

C20H26ClN5O3 — CID 143946900

IUPAC1-[[2-amino-6-chloro-5-[2-(6-ethoxy-2-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-3-ethylbutane-1,4-diol
SMILESCCOc1ccc(C#Cc2c(Cl)nc(N)nc2NC(O)CC(CC)CO)c(C)n1
InChIInChI=1S/C20H26ClN5O3/c1-4-13(11-27)10-16(28)24-19-15(18(21)25-20(22)26-19)8-6-14-7-9-17(29-5-2)23-12(14)3/h7,9,13,16,27-28H,4-5,10-11H2,1-3H3,(H3,22,24,25,26)
InChIKeyZGTZYIKXBBYVEA-UHFFFAOYSA-N
MW419.91 g/mol
LogP2.35
Rot. Bonds8

About 1-[[2-amino-6-chloro-5-[2-(6-ethoxy-2-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-3-ethylbutane-1,4-diol

1-[[2-amino-6-chloro-5-[2-(6-ethoxy-2-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-3-ethylbutane-1,4-diol (PubChem CID 143946900) has the molecular formula C20H26ClN5O3 and a molecular weight of 419.91 g/mol. Its IUPAC name is 1-[[2-amino-6-chloro-5-[2-(6-ethoxy-2-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-3-ethylbutane-1,4-diol.

Molecular Properties

Compound Name1-[[2-amino-6-chloro-5-[2-(6-ethoxy-2-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-3-ethylbutane-1,4-diol
PubChem CID143946900
Molecular FormulaC20H26ClN5O3
Molecular Weight419.91 g/mol
Exact Mass419.17
IUPAC Name1-[[2-amino-6-chloro-5-[2-(6-ethoxy-2-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-3-ethylbutane-1,4-diol
SMILESCCOc1ccc(C#Cc2c(Cl)nc(N)nc2NC(O)CC(CC)CO)c(C)n1
InChIInChI=1S/C20H26ClN5O3/c1-4-13(11-27)10-16(28)24-19-15(18(21)25-20(22)26-19)8-6-14-7-9-17(29-5-2)23-12(14)3/h7,9,13,16,27-28H,4-5,10-11H2,1-3H3,(H3,22,24,25,26)
InChIKeyZGTZYIKXBBYVEA-UHFFFAOYSA-N
XLogP2.35
TPSA126.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[2-amino-6-chloro-5-[2-(6-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-2-ethylpentan-1-ol
CID 143946802
(2R)-4-[(2-amino-6-chloro-5-phenylpyrimidin-4-yl)amino]-2-ethylpentan-1-ol
CID 88872287
(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[2-[2-methyl-6-(1,3-thiazol-2-yl)-3-pyridinyl]ethynyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 46176091
2-chloro-6-ethoxypyridine-3-carbonitrile
CID 14687435
(1R,2R,3R)-1-[[6-chloro-5-[2-[2-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 162587058
2-benzyl-3-[(2,5-diamino-6-chloropyrimidin-4-yl)amino]propan-1-ol
CID 146094090
(1R,2R,4S)-2-[[2-amino-6-chloro-5-[2-(2-methoxy-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-4-(hydroxymethyl)cyclopentan-1-ol
CID 89100740
3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid
CID 87445346
6-ethoxy-2-methyl-N-methylsulfonylpyridine-3-carboxamide
CID 150849351
[3-[[2-amino-6-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 143946912
ethane;ethyl 2-amino-4-anilino-6-methylpyrimidine-5-carboxylate
CID 144539371
(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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-amino-6-chloro-5-[2-(6-ethoxy-2-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-3-ethylbutane-1,4-diol?
The IUPAC name of 1-[[2-amino-6-chloro-5-[2-(6-ethoxy-2-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-3-ethylbutane-1,4-diol (CID 143946900) is 1-[[2-amino-6-chloro-5-[2-(6-ethoxy-2-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-3-ethylbutane-1,4-diol.
What is the SMILES notation for 1-[[2-amino-6-chloro-5-[2-(6-ethoxy-2-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-3-ethylbutane-1,4-diol?
The canonical SMILES for 1-[[2-amino-6-chloro-5-[2-(6-ethoxy-2-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-3-ethylbutane-1,4-diol is CCOc1ccc(C#Cc2c(Cl)nc(N)nc2NC(O)CC(CC)CO)c(C)n1.
What is the InChIKey of 1-[[2-amino-6-chloro-5-[2-(6-ethoxy-2-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-3-ethylbutane-1,4-diol?
The InChIKey is ZGTZYIKXBBYVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O3/c1-4-13(11-27)10-16(28)24-19-15(18(21)25-20(22)26-19)8-6-14-7-9-17(29-5-2)23-12(14)3/h7,9,13,16,27-28H,4-5,10-11H2,1-3H3,(H3,22,24,25,26).
What are the key properties of 1-[[2-amino-6-chloro-5-[2-(6-ethoxy-2-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-3-ethylbutane-1,4-diol?
1-[[2-amino-6-chloro-5-[2-(6-ethoxy-2-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-3-ethylbutane-1,4-diol has a molecular weight of 419.91 g/mol, XLogP of 2.35, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-amino-6-chloro-5-[2-(6-ethoxy-2-methyl-3-pyridinyl)ethynyl]pyrimidin-4-yl]amino]-3-ethylbutane-1,4-diol is sourced from PubChem (CID 143946900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).