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

C27H27N9O — CID 71233751

IUPAC[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
SMILESO=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCN(CCn2ccnc2)CC1
InChIInChI=1S/C27H27N9O/c37-26(36-15-13-34(14-16-36)11-12-35-10-9-28-19-35)25-18-20-17-21(4-5-22(20)32-25)31-27-30-8-6-24(33-27)23-3-1-2-7-29-23/h1-10,17-19,32H,11-16H2,(H,30,31,33)
InChIKeyYMIGNFAVALFZNN-UHFFFAOYSA-N
MW493.58 g/mol
LogP3.42
Rot. Bonds7

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

[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone (PubChem CID 71233751) has the molecular formula C27H27N9O and a molecular weight of 493.58 g/mol. Its IUPAC name is [4-(2-imidazol-1-ylethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
PubChem CID71233751
Molecular FormulaC27H27N9O
Molecular Weight493.58 g/mol
Exact Mass493.23
IUPAC Name[4-(2-imidazol-1-ylethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
SMILESO=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCN(CCn2ccnc2)CC1
InChIInChI=1S/C27H27N9O/c37-26(36-15-13-34(14-16-36)11-12-35-10-9-28-19-35)25-18-20-17-21(4-5-22(20)32-25)31-27-30-8-6-24(33-27)23-3-1-2-7-29-23/h1-10,17-19,32H,11-16H2,(H,30,31,33)
InChIKeyYMIGNFAVALFZNN-UHFFFAOYSA-N
XLogP3.42
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(2-imidazol-1-ylethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?
The IUPAC name of [4-(2-imidazol-1-ylethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone (CID 71233751) is [4-(2-imidazol-1-ylethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone.
What is the SMILES notation for [4-(2-imidazol-1-ylethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?
The canonical SMILES for [4-(2-imidazol-1-ylethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone is O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCN(CCn2ccnc2)CC1.
What is the InChIKey of [4-(2-imidazol-1-ylethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?
The InChIKey is YMIGNFAVALFZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N9O/c37-26(36-15-13-34(14-16-36)11-12-35-10-9-28-19-35)25-18-20-17-21(4-5-22(20)32-25)31-27-30-8-6-24(33-27)23-3-1-2-7-29-23/h1-10,17-19,32H,11-16H2,(H,30,31,33).
What are the key properties of [4-(2-imidazol-1-ylethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?
[4-(2-imidazol-1-ylethyl)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 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-imidazol-1-ylethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone is sourced from PubChem (CID 71233751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).