2-[[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol

C23H28N6O — CID 24822683

IUPAC2-[[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol
SMILESCN1CCN(c2cccc(Nc3nccc(NCC(O)c4ccccc4)n3)c2)CC1
InChIInChI=1S/C23H28N6O/c1-28-12-14-29(15-13-28)20-9-5-8-19(16-20)26-23-24-11-10-22(27-23)25-17-21(30)18-6-3-2-4-7-18/h2-11,16,21,30H,12-15,17H2,1H3,(H2,24,25,26,27)
InChIKeyOFDLGRPPOCHPST-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.12
Rot. Bonds7

About 2-[[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol

2-[[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol (PubChem CID 24822683) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 2-[[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol.

Molecular Properties

Compound Name2-[[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol
PubChem CID24822683
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name2-[[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol
SMILESCN1CCN(c2cccc(Nc3nccc(NCC(O)c4ccccc4)n3)c2)CC1
InChIInChI=1S/C23H28N6O/c1-28-12-14-29(15-13-28)20-9-5-8-19(16-20)26-23-24-11-10-22(27-23)25-17-21(30)18-6-3-2-4-7-18/h2-11,16,21,30H,12-15,17H2,1H3,(H2,24,25,26,27)
InChIKeyOFDLGRPPOCHPST-UHFFFAOYSA-N
XLogP3.12
TPSA76.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 24823180
2-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 69059062
4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid
CID 69194326
2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-(4-methylphenyl)ethanol
CID 24824262
2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112890634
1-(3-methoxyphenyl)-2-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]ethanol
CID 24824538
4-N-[(2-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112891199
2,2-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
CID 71125166
N-[3-(4-methylpiperazin-1-yl)phenyl]-8-prop-1-en-2-ylquinazolin-2-amine
CID 145226199
3-[[4-[(3-hydroxy-2-phenylpropyl)amino]pyrimidin-2-yl]amino]benzamide
CID 69192929
2-[[2-(2-chloroanilino)pyrimidin-4-yl]amino]-1-(3-methoxyphenyl)ethanol
CID 71125354
4-methyl-N-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 171509337

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol?
The IUPAC name of 2-[[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol (CID 24822683) is 2-[[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol.
What is the SMILES notation for 2-[[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol?
The canonical SMILES for 2-[[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol is CN1CCN(c2cccc(Nc3nccc(NCC(O)c4ccccc4)n3)c2)CC1.
What is the InChIKey of 2-[[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol?
The InChIKey is OFDLGRPPOCHPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-28-12-14-29(15-13-28)20-9-5-8-19(16-20)26-23-24-11-10-22(27-23)25-17-21(30)18-6-3-2-4-7-18/h2-11,16,21,30H,12-15,17H2,1H3,(H2,24,25,26,27).
What are the key properties of 2-[[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol?
2-[[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol has a molecular weight of 404.52 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol is sourced from PubChem (CID 24822683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).