4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid

C23H28N6O2 — CID 58137968

IUPAC4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2nccc(-n3ccc4c(N5CCNCC5)cccc43)n2)CC1
InChIInChI=1S/C23H28N6O2/c30-22(31)16-4-6-17(7-5-16)26-23-25-10-8-21(27-23)29-13-9-18-19(2-1-3-20(18)29)28-14-11-24-12-15-28/h1-3,8-10,13,16-17,24H,4-7,11-12,14-15H2,(H,30,31)(H,25,26,27)
InChIKeyCVEFHKSMYAOPBA-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.89
Rot. Bonds5

About 4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid

4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 58137968) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID58137968
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2nccc(-n3ccc4c(N5CCNCC5)cccc43)n2)CC1
InChIInChI=1S/C23H28N6O2/c30-22(31)16-4-6-17(7-5-16)26-23-25-10-8-21(27-23)29-13-9-18-19(2-1-3-20(18)29)28-14-11-24-12-15-28/h1-3,8-10,13,16-17,24H,4-7,11-12,14-15H2,(H,30,31)(H,25,26,27)
InChIKeyCVEFHKSMYAOPBA-UHFFFAOYSA-N
XLogP2.89
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (CID 58137968) is 4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2nccc(-n3ccc4c(N5CCNCC5)cccc43)n2)CC1.
What is the InChIKey of 4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is CVEFHKSMYAOPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c30-22(31)16-4-6-17(7-5-16)26-23-25-10-8-21(27-23)29-13-9-18-19(2-1-3-20(18)29)28-14-11-24-12-15-28/h1-3,8-10,13,16-17,24H,4-7,11-12,14-15H2,(H,30,31)(H,25,26,27).
What are the key properties of 4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?
4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 420.52 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-piperazin-1-ylindol-1-yl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58137968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).