[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone

C27H27N9O — CID 71233683

IUPAC[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
SMILESCn1ccnc1CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1
InChIInChI=1S/C27H27N9O/c1-34-11-10-29-25(34)18-35-12-14-36(15-13-35)26(37)24-17-19-16-20(5-6-21(19)32-24)31-27-30-9-7-23(33-27)22-4-2-3-8-28-22/h2-11,16-17,32H,12-15,18H2,1H3,(H,30,31,33)
InChIKeySSONQMZCWRFBQN-UHFFFAOYSA-N
MW493.58 g/mol
LogP3.45
Rot. Bonds6

About [4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone

[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone (PubChem CID 71233683) has the molecular formula C27H27N9O and a molecular weight of 493.58 g/mol. Its IUPAC name is [4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
PubChem CID71233683
Molecular FormulaC27H27N9O
Molecular Weight493.58 g/mol
Exact Mass493.23
IUPAC Name[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
SMILESCn1ccnc1CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1
InChIInChI=1S/C27H27N9O/c1-34-11-10-29-25(34)18-35-12-14-36(15-13-35)26(37)24-17-19-16-20(5-6-21(19)32-24)31-27-30-9-7-23(33-27)22-4-2-3-8-28-22/h2-11,16-17,32H,12-15,18H2,1H3,(H,30,31,33)
InChIKeySSONQMZCWRFBQN-UHFFFAOYSA-N
XLogP3.45
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone 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-methylimidazol-2-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?
The IUPAC name of [4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone (CID 71233683) is [4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone.
What is the SMILES notation for [4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?
The canonical SMILES for [4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone is Cn1ccnc1CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1.
What is the InChIKey of [4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?
The InChIKey is SSONQMZCWRFBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N9O/c1-34-11-10-29-25(34)18-35-12-14-36(15-13-35)26(37)24-17-19-16-20(5-6-21(19)32-24)31-27-30-9-7-23(33-27)22-4-2-3-8-28-22/h2-11,16-17,32H,12-15,18H2,1H3,(H,30,31,33).
What are the key properties of [4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?
[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone has a molecular weight of 493.58 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone is sourced from PubChem (CID 71233683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).