N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide

C23H31N5O — CID 95096718

IUPACN-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
SMILESC[C@H]1CCCCN1CCNC(=O)c1ccc(-c2ccnc(N3CCCC3)n2)cc1
InChIInChI=1S/C23H31N5O/c1-18-6-2-3-14-27(18)17-13-24-22(29)20-9-7-19(8-10-20)21-11-12-25-23(26-21)28-15-4-5-16-28/h7-12,18H,2-6,13-17H2,1H3,(H,24,29)/t18-/m0/s1
InChIKeyGZEATJHODSKWPJ-SFHVURJKSA-N
MW393.54 g/mol
LogP3.35
Rot. Bonds6

About N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide

N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide (PubChem CID 95096718) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
PubChem CID95096718
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC NameN-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
SMILESC[C@H]1CCCCN1CCNC(=O)c1ccc(-c2ccnc(N3CCCC3)n2)cc1
InChIInChI=1S/C23H31N5O/c1-18-6-2-3-14-27(18)17-13-24-22(29)20-9-7-19(8-10-20)21-11-12-25-23(26-21)28-15-4-5-16-28/h7-12,18H,2-6,13-17H2,1H3,(H,24,29)/t18-/m0/s1
InChIKeyGZEATJHODSKWPJ-SFHVURJKSA-N
XLogP3.35
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(2-methylpiperidin-1-yl)propyl]-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
CID 53098882
4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 53078208
4-amino-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 38989093
4-bromo-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 7998756
4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 92767994
2,3-bis(3-methylphenyl)-N-[2-(2-methylpiperidin-1-yl)ethyl]quinoxaline-6-carboxamide
CID 22588120
N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475
6-fluoro-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]quinoline-3-carboxamide
CID 164633773
N-[(2,3-dimethoxyphenyl)methyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)benzamide
CID 53148456
N-[2-(2-methylpiperidin-1-yl)ethyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 53145743
N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 95095752
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-pyrazol-1-ylbenzamide
CID 9473184

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide?
The IUPAC name of N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide (CID 95096718) is N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide.
What is the SMILES notation for N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide?
The canonical SMILES for N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide is C[C@H]1CCCCN1CCNC(=O)c1ccc(-c2ccnc(N3CCCC3)n2)cc1.
What is the InChIKey of N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide?
The InChIKey is GZEATJHODSKWPJ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H31N5O/c1-18-6-2-3-14-27(18)17-13-24-22(29)20-9-7-19(8-10-20)21-11-12-25-23(26-21)28-15-4-5-16-28/h7-12,18H,2-6,13-17H2,1H3,(H,24,29)/t18-/m0/s1.
What are the key properties of N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide?
N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide has a molecular weight of 393.54 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide is sourced from PubChem (CID 95096718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).