4-[4-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]pyrimidin-2-yl]morpholine

C22H28N6O — CID 92612884

IUPAC4-[4-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]pyrimidin-2-yl]morpholine
SMILESc1ccc2[nH]c(C[C@@H]3CCCN(Cc4ccnc(N5CCOCC5)n4)C3)nc2c1
InChIInChI=1S/C22H28N6O/c1-2-6-20-19(5-1)25-21(26-20)14-17-4-3-9-27(15-17)16-18-7-8-23-22(24-18)28-10-12-29-13-11-28/h1-2,5-8,17H,3-4,9-16H2,(H,25,26)/t17-/m0/s1
InChIKeyRDBMPZKJVUTKEL-KRWDZBQOSA-N
MW392.51 g/mol
LogP2.64
Rot. Bonds5

About 4-[4-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]pyrimidin-2-yl]morpholine

4-[4-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]pyrimidin-2-yl]morpholine (PubChem CID 92612884) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 4-[4-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]pyrimidin-2-yl]morpholine
PubChem CID92612884
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name4-[4-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]pyrimidin-2-yl]morpholine
SMILESc1ccc2[nH]c(C[C@@H]3CCCN(Cc4ccnc(N5CCOCC5)n4)C3)nc2c1
InChIInChI=1S/C22H28N6O/c1-2-6-20-19(5-1)25-21(26-20)14-17-4-3-9-27(15-17)16-18-7-8-23-22(24-18)28-10-12-29-13-11-28/h1-2,5-8,17H,3-4,9-16H2,(H,25,26)/t17-/m0/s1
InChIKeyRDBMPZKJVUTKEL-KRWDZBQOSA-N
XLogP2.64
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]pyrimidin-2-yl]morpholine with MolForge

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Related Compounds

2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 46981222
5-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]quinoxaline
CID 95728190
5-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 92628816
2-pyrrolidin-1-yl-4-[[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]pyrimidine
CID 51505424
2-[[(3S)-1-(thiophen-3-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 95725288
2-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1-methylbenzimidazole
CID 93242524
2-[[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 134702211
2-[3-[[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]phenyl]ethanamine
CID 56900334
azepan-1-yl-[(3R)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methanone
CID 92612882
[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-(oxan-4-yl)methanone
CID 96580580
1-[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-N-methylmethanamine
CID 61204225
N-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241392

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]pyrimidin-2-yl]morpholine?
The IUPAC name of 4-[4-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]pyrimidin-2-yl]morpholine (CID 92612884) is 4-[4-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]pyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[4-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]pyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[4-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]pyrimidin-2-yl]morpholine is c1ccc2[nH]c(C[C@@H]3CCCN(Cc4ccnc(N5CCOCC5)n4)C3)nc2c1.
What is the InChIKey of 4-[4-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]pyrimidin-2-yl]morpholine?
The InChIKey is RDBMPZKJVUTKEL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N6O/c1-2-6-20-19(5-1)25-21(26-20)14-17-4-3-9-27(15-17)16-18-7-8-23-22(24-18)28-10-12-29-13-11-28/h1-2,5-8,17H,3-4,9-16H2,(H,25,26)/t17-/m0/s1.
What are the key properties of 4-[4-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]pyrimidin-2-yl]morpholine?
4-[4-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]pyrimidin-2-yl]morpholine has a molecular weight of 392.51 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 92612884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).