1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidine-3-carbonitrile

C23H28ClN7O2 — CID 135386075

IUPAC1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidine-3-carbonitrile
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCCC(C#N)C4)ncc3Cl)ccc21
InChIInChI=1S/C23H28ClN7O2/c1-23(2,33)8-10-31-19-11-16(6-7-18(19)29(3)22(31)32)27-20-17(24)13-26-21(28-20)30-9-4-5-15(12-25)14-30/h6-7,11,13,15,33H,4-5,8-10,14H2,1-3H3,(H,26,27,28)
InChIKeyOJWXEUBUPGPNEN-UHFFFAOYSA-N
MW469.98 g/mol
LogP3.43
Rot. Bonds6

About 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidine-3-carbonitrile

1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidine-3-carbonitrile (PubChem CID 135386075) has the molecular formula C23H28ClN7O2 and a molecular weight of 469.98 g/mol. Its IUPAC name is 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidine-3-carbonitrile.

Molecular Properties

Compound Name1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidine-3-carbonitrile
PubChem CID135386075
Molecular FormulaC23H28ClN7O2
Molecular Weight469.98 g/mol
Exact Mass469.20
IUPAC Name1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidine-3-carbonitrile
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCCC(C#N)C4)ncc3Cl)ccc21
InChIInChI=1S/C23H28ClN7O2/c1-23(2,33)8-10-31-19-11-16(6-7-18(19)29(3)22(31)32)27-20-17(24)13-26-21(28-20)30-9-4-5-15(12-25)14-30/h6-7,11,13,15,33H,4-5,8-10,14H2,1-3H3,(H,26,27,28)
InChIKeyOJWXEUBUPGPNEN-UHFFFAOYSA-N
XLogP3.43
TPSA112.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.98
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidine-3-carbonitrile?
The IUPAC name of 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidine-3-carbonitrile (CID 135386075) is 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidine-3-carbonitrile.
What is the SMILES notation for 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidine-3-carbonitrile?
The canonical SMILES for 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidine-3-carbonitrile is Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCCC(C#N)C4)ncc3Cl)ccc21.
What is the InChIKey of 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidine-3-carbonitrile?
The InChIKey is OJWXEUBUPGPNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7O2/c1-23(2,33)8-10-31-19-11-16(6-7-18(19)29(3)22(31)32)27-20-17(24)13-26-21(28-20)30-9-4-5-15(12-25)14-30/h6-7,11,13,15,33H,4-5,8-10,14H2,1-3H3,(H,26,27,28).
What are the key properties of 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidine-3-carbonitrile?
1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidine-3-carbonitrile has a molecular weight of 469.98 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]piperidine-3-carbonitrile is sourced from PubChem (CID 135386075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).