(4-methylpiperazin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone

C27H26N8O — CID 137381666

IUPAC(4-methylpiperazin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
SMILESCN1CCN(C(=O)c2cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3[nH]2)CC1
InChIInChI=1S/C27H26N8O/c1-34-10-12-35(13-11-34)27(36)24-14-19-2-3-20(15-23(19)32-24)26-28-9-8-25(33-26)31-22-6-4-18(5-7-22)21-16-29-30-17-21/h2-9,14-17,32H,10-13H2,1H3,(H,29,30)(H,28,31,33)
InChIKeyQJQDBETXAJUJEW-UHFFFAOYSA-N
MW478.56 g/mol
LogP4.15
Rot. Bonds5

About (4-methylpiperazin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone

(4-methylpiperazin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone (PubChem CID 137381666) has the molecular formula C27H26N8O and a molecular weight of 478.56 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
PubChem CID137381666
Molecular FormulaC27H26N8O
Molecular Weight478.56 g/mol
Exact Mass478.22
IUPAC Name(4-methylpiperazin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
SMILESCN1CCN(C(=O)c2cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3[nH]2)CC1
InChIInChI=1S/C27H26N8O/c1-34-10-12-35(13-11-34)27(36)24-14-19-2-3-20(15-23(19)32-24)26-28-9-8-25(33-26)31-22-6-4-18(5-7-22)21-16-29-30-17-21/h2-9,14-17,32H,10-13H2,1H3,(H,29,30)(H,28,31,33)
InChIKeyQJQDBETXAJUJEW-UHFFFAOYSA-N
XLogP4.15
TPSA105.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone (CID 137381666) is (4-methylpiperazin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone is CN1CCN(C(=O)c2cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3[nH]2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The InChIKey is QJQDBETXAJUJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O/c1-34-10-12-35(13-11-34)27(36)24-14-19-2-3-20(15-23(19)32-24)26-28-9-8-25(33-26)31-22-6-4-18(5-7-22)21-16-29-30-17-21/h2-9,14-17,32H,10-13H2,1H3,(H,29,30)(H,28,31,33).
What are the key properties of (4-methylpiperazin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
(4-methylpiperazin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone has a molecular weight of 478.56 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone is sourced from PubChem (CID 137381666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).