1-[4-[4-[[4-[6-(2-aminoethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol

C23H30N8O — CID 71290370

IUPAC1-[4-[4-[[4-[6-(2-aminoethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol
SMILESCC(O)N1CCN(c2ccc(Nc3nccc(-c4ccc(NCCN)nc4)n3)cc2)CC1
InChIInChI=1S/C23H30N8O/c1-17(32)30-12-14-31(15-13-30)20-5-3-19(4-6-20)28-23-26-10-8-21(29-23)18-2-7-22(27-16-18)25-11-9-24/h2-8,10,16-17,32H,9,11-15,24H2,1H3,(H,25,27)(H,26,28,29)
InChIKeyUKWCIAPOAIWHQU-UHFFFAOYSA-N
MW434.55 g/mol
LogP2.11
Rot. Bonds8

About 1-[4-[4-[[4-[6-(2-aminoethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol

1-[4-[4-[[4-[6-(2-aminoethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol (PubChem CID 71290370) has the molecular formula C23H30N8O and a molecular weight of 434.55 g/mol. Its IUPAC name is 1-[4-[4-[[4-[6-(2-aminoethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name1-[4-[4-[[4-[6-(2-aminoethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol
PubChem CID71290370
Molecular FormulaC23H30N8O
Molecular Weight434.55 g/mol
Exact Mass434.25
IUPAC Name1-[4-[4-[[4-[6-(2-aminoethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol
SMILESCC(O)N1CCN(c2ccc(Nc3nccc(-c4ccc(NCCN)nc4)n3)cc2)CC1
InChIInChI=1S/C23H30N8O/c1-17(32)30-12-14-31(15-13-30)20-5-3-19(4-6-20)28-23-26-10-8-21(29-23)18-2-7-22(27-16-18)25-11-9-24/h2-8,10,16-17,32H,9,11-15,24H2,1H3,(H,25,27)(H,26,28,29)
InChIKeyUKWCIAPOAIWHQU-UHFFFAOYSA-N
XLogP2.11
TPSA115.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[4-[4-[[4-[6-(2-aminoethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-hydroxy-N-[4-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]propanamide
CID 70313966
(2S)-2-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]anilino]-3-methylbutanamide
CID 91342361
4-[4-[[4-[4-(2-aminopropylamino)phenyl]pyrimidin-2-yl]amino]phenyl]-N-ethylpiperazine-1-carboxamide
CID 69107197
(2R)-2-amino-3-hydroxy-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]butanamide
CID 69022530
N-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]pyrimidin-2-amine
CID 68983451
2,4-bis[4-[4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]pentan-3-one
CID 174512390
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
(2R)-2-amino-N-[4-[2-[4-(4-pentanoylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide
CID 151638418
(2R)-2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]butanediamide
CID 69021858
(2R)-1-[4-[2-[4-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69023726
2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 154271986
N-(aminomethyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 70864429

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[6-(2-aminoethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol?
The IUPAC name of 1-[4-[4-[[4-[6-(2-aminoethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol (CID 71290370) is 1-[4-[4-[[4-[6-(2-aminoethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 1-[4-[4-[[4-[6-(2-aminoethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol?
The canonical SMILES for 1-[4-[4-[[4-[6-(2-aminoethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol is CC(O)N1CCN(c2ccc(Nc3nccc(-c4ccc(NCCN)nc4)n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[4-[6-(2-aminoethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol?
The InChIKey is UKWCIAPOAIWHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O/c1-17(32)30-12-14-31(15-13-30)20-5-3-19(4-6-20)28-23-26-10-8-21(29-23)18-2-7-22(27-16-18)25-11-9-24/h2-8,10,16-17,32H,9,11-15,24H2,1H3,(H,25,27)(H,26,28,29).
What are the key properties of 1-[4-[4-[[4-[6-(2-aminoethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol?
1-[4-[4-[[4-[6-(2-aminoethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol has a molecular weight of 434.55 g/mol, XLogP of 2.11, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-[6-(2-aminoethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 71290370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).