4-chloro-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide

C27H35ClN6O — CID 69012384

IUPAC4-chloro-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide
SMILESCC(C)N1CCN(C2(CNC(=O)c3cn(-c4ncccn4)c4cccc(Cl)c34)CCCCC2)CC1
InChIInChI=1S/C27H35ClN6O/c1-20(2)32-14-16-33(17-15-32)27(10-4-3-5-11-27)19-31-25(35)21-18-34(26-29-12-7-13-30-26)23-9-6-8-22(28)24(21)23/h6-9,12-13,18,20H,3-5,10-11,14-17,19H2,1-2H3,(H,31,35)
InChIKeyWBOZZHIODJYOIH-UHFFFAOYSA-N
MW495.07 g/mol
LogP4.53
Rot. Bonds6

About 4-chloro-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide

4-chloro-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide (PubChem CID 69012384) has the molecular formula C27H35ClN6O and a molecular weight of 495.07 g/mol. Its IUPAC name is 4-chloro-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide
PubChem CID69012384
Molecular FormulaC27H35ClN6O
Molecular Weight495.07 g/mol
Exact Mass494.26
IUPAC Name4-chloro-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide
SMILESCC(C)N1CCN(C2(CNC(=O)c3cn(-c4ncccn4)c4cccc(Cl)c34)CCCCC2)CC1
InChIInChI=1S/C27H35ClN6O/c1-20(2)32-14-16-33(17-15-32)27(10-4-3-5-11-27)19-31-25(35)21-18-34(26-29-12-7-13-30-26)23-9-6-8-22(28)24(21)23/h6-9,12-13,18,20H,3-5,10-11,14-17,19H2,1-2H3,(H,31,35)
InChIKeyWBOZZHIODJYOIH-UHFFFAOYSA-N
XLogP4.53
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.07
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide?
The IUPAC name of 4-chloro-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide (CID 69012384) is 4-chloro-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide is CC(C)N1CCN(C2(CNC(=O)c3cn(-c4ncccn4)c4cccc(Cl)c34)CCCCC2)CC1.
What is the InChIKey of 4-chloro-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide?
The InChIKey is WBOZZHIODJYOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN6O/c1-20(2)32-14-16-33(17-15-32)27(10-4-3-5-11-27)19-31-25(35)21-18-34(26-29-12-7-13-30-26)23-9-6-8-22(28)24(21)23/h6-9,12-13,18,20H,3-5,10-11,14-17,19H2,1-2H3,(H,31,35).
What are the key properties of 4-chloro-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide?
4-chloro-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide has a molecular weight of 495.07 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide is sourced from PubChem (CID 69012384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).