5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

C22H29ClN6O2 — CID 135386844

IUPAC5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCCCC4)ncc3Cl)ccc21
InChIInChI=1S/C22H29ClN6O2/c1-22(2,31)9-12-29-18-13-15(7-8-17(18)27(3)21(29)30)25-19-16(23)14-24-20(26-19)28-10-5-4-6-11-28/h7-8,13-14,31H,4-6,9-12H2,1-3H3,(H,24,25,26)
InChIKeyFSFVNNLHBQGJID-UHFFFAOYSA-N
MW444.97 g/mol
LogP3.68
Rot. Bonds6

About 5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (PubChem CID 135386844) has the molecular formula C22H29ClN6O2 and a molecular weight of 444.97 g/mol. Its IUPAC name is 5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
PubChem CID135386844
Molecular FormulaC22H29ClN6O2
Molecular Weight444.97 g/mol
Exact Mass444.20
IUPAC Name5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCCCC4)ncc3Cl)ccc21
InChIInChI=1S/C22H29ClN6O2/c1-22(2,31)9-12-29-18-13-15(7-8-17(18)27(3)21(29)30)25-19-16(23)14-24-20(26-19)28-10-5-4-6-11-28/h7-8,13-14,31H,4-6,9-12H2,1-3H3,(H,24,25,26)
InChIKeyFSFVNNLHBQGJID-UHFFFAOYSA-N
XLogP3.68
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The IUPAC name of 5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (CID 135386844) is 5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.
What is the SMILES notation for 5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The canonical SMILES for 5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(N4CCCCC4)ncc3Cl)ccc21.
What is the InChIKey of 5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The InChIKey is FSFVNNLHBQGJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O2/c1-22(2,31)9-12-29-18-13-15(7-8-17(18)27(3)21(29)30)25-19-16(23)14-24-20(26-19)28-10-5-4-6-11-28/h7-8,13-14,31H,4-6,9-12H2,1-3H3,(H,24,25,26).
What are the key properties of 5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one has a molecular weight of 444.97 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is sourced from PubChem (CID 135386844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).