1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone

C25H29N7O — CID 122338058

IUPAC1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone
SMILESCc1cc(C)n(-c2cc(N3CCN(C(=O)Cc4cn(C)c5ccccc45)CC3)nc(C)n2)n1
InChIInChI=1S/C25H29N7O/c1-17-13-18(2)32(28-17)24-15-23(26-19(3)27-24)30-9-11-31(12-10-30)25(33)14-20-16-29(4)22-8-6-5-7-21(20)22/h5-8,13,15-16H,9-12,14H2,1-4H3
InChIKeyCSHGHUNMQRDVEJ-UHFFFAOYSA-N
MW443.56 g/mol
LogP2.97
Rot. Bonds4

About 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone

1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone (PubChem CID 122338058) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone
PubChem CID122338058
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone
SMILESCc1cc(C)n(-c2cc(N3CCN(C(=O)Cc4cn(C)c5ccccc45)CC3)nc(C)n2)n1
InChIInChI=1S/C25H29N7O/c1-17-13-18(2)32(28-17)24-15-23(26-19(3)27-24)30-9-11-31(12-10-30)25(33)14-20-16-29(4)22-8-6-5-7-21(20)22/h5-8,13,15-16H,9-12,14H2,1-4H3
InChIKeyCSHGHUNMQRDVEJ-UHFFFAOYSA-N
XLogP2.97
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone
CID 86949788
2-(1-methylindol-3-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122344850
6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[2-(1-methylindol-3-yl)acetyl]azetidin-3-yl]methyl]pyridazin-3-one
CID 126929967
1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 122339228
1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 122337970
1-[4-[2-(1-methylindol-3-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110799894
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2-ethoxynaphthalen-1-yl)methanone
CID 122337964
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 122338082
1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone
CID 90506349
(E)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 122338087
(3-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 121072286
2-(2-chlorophenyl)-1-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122341006

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone?
The IUPAC name of 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone (CID 122338058) is 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone.
What is the SMILES notation for 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone?
The canonical SMILES for 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone is Cc1cc(C)n(-c2cc(N3CCN(C(=O)Cc4cn(C)c5ccccc45)CC3)nc(C)n2)n1.
What is the InChIKey of 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone?
The InChIKey is CSHGHUNMQRDVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-17-13-18(2)32(28-17)24-15-23(26-19(3)27-24)30-9-11-31(12-10-30)25(33)14-20-16-29(4)22-8-6-5-7-21(20)22/h5-8,13,15-16H,9-12,14H2,1-4H3.
What are the key properties of 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone?
1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone has a molecular weight of 443.56 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone is sourced from PubChem (CID 122338058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).