[7-methoxy-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone

C24H25N7O2 — CID 71235746

IUPAC[7-methoxy-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc(Nc2nccc(-c3ccccn3)n2)cc2cc(C(=O)N3CCN(C)CC3)[nH]c12
InChIInChI=1S/C24H25N7O2/c1-30-9-11-31(12-10-30)23(32)20-14-16-13-17(15-21(33-2)22(16)28-20)27-24-26-8-6-19(29-24)18-5-3-4-7-25-18/h3-8,13-15,28H,9-12H2,1-2H3,(H,26,27,29)
InChIKeyVFLPICGPGTVACT-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.16
Rot. Bonds5

About [7-methoxy-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone

[7-methoxy-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 71235746) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is [7-methoxy-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[7-methoxy-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID71235746
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name[7-methoxy-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1cc(Nc2nccc(-c3ccccn3)n2)cc2cc(C(=O)N3CCN(C)CC3)[nH]c12
InChIInChI=1S/C24H25N7O2/c1-30-9-11-31(12-10-30)23(32)20-14-16-13-17(15-21(33-2)22(16)28-20)27-24-26-8-6-19(29-24)18-5-3-4-7-25-18/h3-8,13-15,28H,9-12H2,1-2H3,(H,26,27,29)
InChIKeyVFLPICGPGTVACT-UHFFFAOYSA-N
XLogP3.16
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [7-methoxy-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [7-methoxy-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 71235746) is [7-methoxy-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [7-methoxy-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [7-methoxy-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is COc1cc(Nc2nccc(-c3ccccn3)n2)cc2cc(C(=O)N3CCN(C)CC3)[nH]c12.
What is the InChIKey of [7-methoxy-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is VFLPICGPGTVACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-30-9-11-31(12-10-30)23(32)20-14-16-13-17(15-21(33-2)22(16)28-20)27-24-26-8-6-19(29-24)18-5-3-4-7-25-18/h3-8,13-15,28H,9-12H2,1-2H3,(H,26,27,29).
What are the key properties of [7-methoxy-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
[7-methoxy-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 443.51 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methoxy-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 71235746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).