4-[2-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]ethyl]phenol

C21H19N5O — CID 117082238

IUPAC4-[2-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2ccnc(Nc3nccc4ccccc34)n2)cc1
InChIInChI=1S/C21H19N5O/c27-17-7-5-15(6-8-17)9-12-22-19-11-14-24-21(25-19)26-20-18-4-2-1-3-16(18)10-13-23-20/h1-8,10-11,13-14,27H,9,12H2,(H2,22,23,24,25,26)
InChIKeyMSODGIPVGODWAY-UHFFFAOYSA-N
MW357.42 g/mol
LogP4.13
Rot. Bonds6

About 4-[2-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]ethyl]phenol

4-[2-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]ethyl]phenol (PubChem CID 117082238) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 4-[2-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]ethyl]phenol
PubChem CID117082238
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name4-[2-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2ccnc(Nc3nccc4ccccc34)n2)cc1
InChIInChI=1S/C21H19N5O/c27-17-7-5-15(6-8-17)9-12-22-19-11-14-24-21(25-19)26-20-18-4-2-1-3-16(18)10-13-23-20/h1-8,10-11,13-14,27H,9,12H2,(H2,22,23,24,25,26)
InChIKeyMSODGIPVGODWAY-UHFFFAOYSA-N
XLogP4.13
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[2-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]ethyl]phenol with MolForge

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Related Compounds

2-N-isoquinolin-1-yl-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 117083919
4-[2-[[2-amino-6-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]ethyl]phenol
CID 117087556
4-[2-[[2-(propylamino)pyrimidin-4-yl]amino]ethyl]phenol
CID 80797099
4-N-benzyl-2-N-isoquinolin-1-ylpyrimidine-2,4-diamine
CID 117091823
2-N-methyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 80777641
4-[2-[[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]amino]ethyl]phenol
CID 117085289
4-[2-[[2-(isoquinolin-1-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
CID 117086995
2-N-(2,6-dimethylphenyl)-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112893984
N-[4-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 117086853
4-N-butyl-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112882830
4-N-[2-(4-chlorophenyl)ethyl]-2-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891261
N-[2-(4-hydroxyphenyl)ethyl]-2-(isoquinolin-1-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117087850

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]ethyl]phenol (CID 117082238) is 4-[2-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]ethyl]phenol is Oc1ccc(CCNc2ccnc(Nc3nccc4ccccc34)n2)cc1.
What is the InChIKey of 4-[2-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]ethyl]phenol?
The InChIKey is MSODGIPVGODWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c27-17-7-5-15(6-8-17)9-12-22-19-11-14-24-21(25-19)26-20-18-4-2-1-3-16(18)10-13-23-20/h1-8,10-11,13-14,27H,9,12H2,(H2,22,23,24,25,26).
What are the key properties of 4-[2-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]ethyl]phenol?
4-[2-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]ethyl]phenol has a molecular weight of 357.42 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]ethyl]phenol is sourced from PubChem (CID 117082238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).