[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanol

C29H36N8O — CID 123543444

IUPAC[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanol
SMILESCCN1CCC(N2CCN(C(O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1
InChIInChI=1S/C29H36N8O/c1-2-35-13-9-23(10-14-35)36-15-17-37(18-16-36)28(38)27-20-21-19-22(6-7-24(21)33-27)32-29-31-12-8-26(34-29)25-5-3-4-11-30-25/h3-8,11-12,19-20,23,28,33,38H,2,9-10,13-18H2,1H3,(H,31,32,34)
InChIKeyQGLRRPMQJDVNOY-UHFFFAOYSA-N
MW512.66 g/mol
LogP3.86
Rot. Bonds7

About [4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanol

[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanol (PubChem CID 123543444) has the molecular formula C29H36N8O and a molecular weight of 512.66 g/mol. Its IUPAC name is [4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanol.

Molecular Properties

Compound Name[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanol
PubChem CID123543444
Molecular FormulaC29H36N8O
Molecular Weight512.66 g/mol
Exact Mass512.30
IUPAC Name[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanol
SMILESCCN1CCC(N2CCN(C(O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1
InChIInChI=1S/C29H36N8O/c1-2-35-13-9-23(10-14-35)36-15-17-37(18-16-36)28(38)27-20-21-19-22(6-7-24(21)33-27)32-29-31-12-8-26(34-29)25-5-3-4-11-30-25/h3-8,11-12,19-20,23,28,33,38H,2,9-10,13-18H2,1H3,(H,31,32,34)
InChIKeyQGLRRPMQJDVNOY-UHFFFAOYSA-N
XLogP3.86
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanol?
The IUPAC name of [4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanol (CID 123543444) is [4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanol.
What is the SMILES notation for [4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanol?
The canonical SMILES for [4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanol is CCN1CCC(N2CCN(C(O)c3cc4cc(Nc5nccc(-c6ccccn6)n5)ccc4[nH]3)CC2)CC1.
What is the InChIKey of [4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanol?
The InChIKey is QGLRRPMQJDVNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O/c1-2-35-13-9-23(10-14-35)36-15-17-37(18-16-36)28(38)27-20-21-19-22(6-7-24(21)33-27)32-29-31-12-8-26(34-29)25-5-3-4-11-30-25/h3-8,11-12,19-20,23,28,33,38H,2,9-10,13-18H2,1H3,(H,31,32,34).
What are the key properties of [4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanol?
[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanol has a molecular weight of 512.66 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanol is sourced from PubChem (CID 123543444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).