[3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1,6-dimethylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone

C27H33N7O2 — CID 57378405

IUPAC[3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1,6-dimethylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone
SMILESCc1cc2c(cc1C(=O)N1CCN(Cc3ccn(C)n3)CC1)c(-c1ccnc(C(C)(C)O)n1)cn2C
InChIInChI=1S/C27H33N7O2/c1-18-14-24-21(22(17-31(24)4)23-6-8-28-26(29-23)27(2,3)36)15-20(18)25(35)34-12-10-33(11-13-34)16-19-7-9-32(5)30-19/h6-9,14-15,17,36H,10-13,16H2,1-5H3
InChIKeyZQRJHJHLSQTORE-UHFFFAOYSA-N
MW487.61 g/mol
LogP2.86
Rot. Bonds5

About [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1,6-dimethylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone

[3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1,6-dimethylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone (PubChem CID 57378405) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1,6-dimethylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1,6-dimethylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone
PubChem CID57378405
Molecular FormulaC27H33N7O2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Name[3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1,6-dimethylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone
SMILESCc1cc2c(cc1C(=O)N1CCN(Cc3ccn(C)n3)CC1)c(-c1ccnc(C(C)(C)O)n1)cn2C
InChIInChI=1S/C27H33N7O2/c1-18-14-24-21(22(17-31(24)4)23-6-8-28-26(29-23)27(2,3)36)15-20(18)25(35)34-12-10-33(11-13-34)16-19-7-9-32(5)30-19/h6-9,14-15,17,36H,10-13,16H2,1-5H3
InChIKeyZQRJHJHLSQTORE-UHFFFAOYSA-N
XLogP2.86
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1,6-dimethylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1,6-dimethylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone (CID 57378405) is [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1,6-dimethylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1,6-dimethylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1,6-dimethylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone is Cc1cc2c(cc1C(=O)N1CCN(Cc3ccn(C)n3)CC1)c(-c1ccnc(C(C)(C)O)n1)cn2C.
What is the InChIKey of [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1,6-dimethylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is ZQRJHJHLSQTORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2/c1-18-14-24-21(22(17-31(24)4)23-6-8-28-26(29-23)27(2,3)36)15-20(18)25(35)34-12-10-33(11-13-34)16-19-7-9-32(5)30-19/h6-9,14-15,17,36H,10-13,16H2,1-5H3.
What are the key properties of [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1,6-dimethylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone?
[3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1,6-dimethylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 487.61 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-1,6-dimethylindol-5-yl]-[4-[(1-methylpyrazol-3-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 57378405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).