(2R)-2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol

C17H22ClN7O — CID 68645088

IUPAC(2R)-2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
SMILESCCn1nnc2c(Nc3ccc(Cl)cc3)nc(N[C@@H](CO)C(C)C)nc21
InChIInChI=1S/C17H22ClN7O/c1-4-25-16-14(23-24-25)15(19-12-7-5-11(18)6-8-12)21-17(22-16)20-13(9-26)10(2)3/h5-8,10,13,26H,4,9H2,1-3H3,(H2,19,20,21,22)/t13-/m0/s1
InChIKeyMGTPHYVFUQVACO-ZDUSSCGKSA-N
MW375.86 g/mol
LogP3.07
Rot. Bonds7

About (2R)-2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol

(2R)-2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol (PubChem CID 68645088) has the molecular formula C17H22ClN7O and a molecular weight of 375.86 g/mol. Its IUPAC name is (2R)-2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
PubChem CID68645088
Molecular FormulaC17H22ClN7O
Molecular Weight375.86 g/mol
Exact Mass375.16
IUPAC Name(2R)-2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
SMILESCCn1nnc2c(Nc3ccc(Cl)cc3)nc(N[C@@H](CO)C(C)C)nc21
InChIInChI=1S/C17H22ClN7O/c1-4-25-16-14(23-24-25)15(19-12-7-5-11(18)6-8-12)21-17(22-16)20-13(9-26)10(2)3/h5-8,10,13,26H,4,9H2,1-3H3,(H2,19,20,21,22)/t13-/m0/s1
InChIKeyMGTPHYVFUQVACO-ZDUSSCGKSA-N
XLogP3.07
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol with MolForge

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Related Compounds

2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol
CID 68646189
(2R)-2-[[7-[(3-amino-4-chlorophenyl)methylamino]-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
CID 68645047
2-[[7-[(3-amino-4-chlorophenyl)methylamino]-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
CID 68645045
2-[[7-[(2-amino-6-chlorophenyl)methylamino]-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
CID 68645757
2-[[7-(3-amino-4-chloroanilino)-3-methyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
CID 68645619
3-[[[3-ethyl-5-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]triazolo[4,5-d]pyrimidin-7-yl]amino]methyl]-6-methoxybenzene-1,2-diol
CID 68645950
2-[(6-anilino-9-propan-2-ylpurin-2-yl)amino]-3-methylbutan-1-ol
CID 23393285
2-chloro-5-[[3-ethyl-5-(2-hydroxypropylamino)triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid
CID 68645510
(2R)-2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol
CID 6604931
5-N-(2-aminopropyl)-7-N-(4-chlorophenyl)-3-propan-2-yltriazolo[4,5-d]pyrimidine-5,7-diamine
CID 68645369
(2R)-2-[[7-(benzylamino)-3-methyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
CID 10405054
1-[2-chloro-4-[[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]ethanone
CID 70920849

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2R)-2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol (CID 68645088) is (2R)-2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2R)-2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2R)-2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol is CCn1nnc2c(Nc3ccc(Cl)cc3)nc(N[C@@H](CO)C(C)C)nc21.
What is the InChIKey of (2R)-2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol?
The InChIKey is MGTPHYVFUQVACO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22ClN7O/c1-4-25-16-14(23-24-25)15(19-12-7-5-11(18)6-8-12)21-17(22-16)20-13(9-26)10(2)3/h5-8,10,13,26H,4,9H2,1-3H3,(H2,19,20,21,22)/t13-/m0/s1.
What are the key properties of (2R)-2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol?
(2R)-2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol has a molecular weight of 375.86 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 68645088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).