4-amino-N-[cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-(2-ethyl-4-hydroxy-6-methylpiperidin-1-yl)benzenecarboximidoyl]benzamide

C32H40N6O2 — CID 144602657

IUPAC4-amino-N-[cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-(2-ethyl-4-hydroxy-6-methylpiperidin-1-yl)benzenecarboximidoyl]benzamide
SMILES[H]/N=C(\c1ccc(N2C(C)CC(O)CC2CC)cc1)c1cc(C(=O)NC(c2ncccn2)C2CCCC2)ccc1N
InChIInChI=1S/C32H40N6O2/c1-3-24-19-26(39)17-20(2)38(24)25-12-9-21(10-13-25)29(34)27-18-23(11-14-28(27)33)32(40)37-30(22-7-4-5-8-22)31-35-15-6-16-36-31/h6,9-16,18,20,22,24,26,30,34,39H,3-5,7-8,17,19,33H2,1-2H3,(H,37,40)/b34-29+
InChIKeyKEVUIZQLWOCPGQ-RIHQVDFKSA-N
MW540.71 g/mol
LogP5.26
Rot. Bonds8

About 4-amino-N-[cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-(2-ethyl-4-hydroxy-6-methylpiperidin-1-yl)benzenecarboximidoyl]benzamide

4-amino-N-[cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-(2-ethyl-4-hydroxy-6-methylpiperidin-1-yl)benzenecarboximidoyl]benzamide (PubChem CID 144602657) has the molecular formula C32H40N6O2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 4-amino-N-[cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-(2-ethyl-4-hydroxy-6-methylpiperidin-1-yl)benzenecarboximidoyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-(2-ethyl-4-hydroxy-6-methylpiperidin-1-yl)benzenecarboximidoyl]benzamide
PubChem CID144602657
Molecular FormulaC32H40N6O2
Molecular Weight540.71 g/mol
Exact Mass540.32
IUPAC Name4-amino-N-[cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-(2-ethyl-4-hydroxy-6-methylpiperidin-1-yl)benzenecarboximidoyl]benzamide
SMILES[H]/N=C(\c1ccc(N2C(C)CC(O)CC2CC)cc1)c1cc(C(=O)NC(c2ncccn2)C2CCCC2)ccc1N
InChIInChI=1S/C32H40N6O2/c1-3-24-19-26(39)17-20(2)38(24)25-12-9-21(10-13-25)29(34)27-18-23(11-14-28(27)33)32(40)37-30(22-7-4-5-8-22)31-35-15-6-16-36-31/h6,9-16,18,20,22,24,26,30,34,39H,3-5,7-8,17,19,33H2,1-2H3,(H,37,40)/b34-29+
InChIKeyKEVUIZQLWOCPGQ-RIHQVDFKSA-N
XLogP5.26
TPSA128.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-N-(3-methyl-1-pyridin-2-ylbutyl)benzamide
CID 123291567
4-amino-N-[cyclobutyl(pyridin-2-yl)methyl]-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide
CID 134567109
4-amino-N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-(2-methyl-4-methylphosphanyl-6-propylpiperidin-1-yl)benzenecarboximidoyl]benzamide
CID 134567319
4-amino-N-(3-hydroxy-1-phenylpropyl)-3-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]benzamide
CID 144602674
4-amino-N-(5-benzyl-1-methylpiperidin-3-yl)-3-(pyridine-4-carboximidoyl)benzamide
CID 88875593
N-[cyclopropyl(pyrimidin-2-yl)methyl]-4-[(dimethylamino)methyl]benzamide
CID 136561264
N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-3,4-dimethylbenzamide
CID 91773593
N-[(R)-cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 118988078
N-[(3-hydroxycyclobutyl)-pyridin-2-ylmethyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
CID 91785303
3-but-1-en-2-yl-N-[cyclohexyl(phenyl)methyl]-4-(methylamino)benzamide
CID 123296163
4-amino-N-benzyl-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide
CID 134567100
4-amino-N-cyclohexyl-3-methylbenzamide
CID 16773559

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-(2-ethyl-4-hydroxy-6-methylpiperidin-1-yl)benzenecarboximidoyl]benzamide?
The IUPAC name of 4-amino-N-[cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-(2-ethyl-4-hydroxy-6-methylpiperidin-1-yl)benzenecarboximidoyl]benzamide (CID 144602657) is 4-amino-N-[cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-(2-ethyl-4-hydroxy-6-methylpiperidin-1-yl)benzenecarboximidoyl]benzamide.
What is the SMILES notation for 4-amino-N-[cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-(2-ethyl-4-hydroxy-6-methylpiperidin-1-yl)benzenecarboximidoyl]benzamide?
The canonical SMILES for 4-amino-N-[cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-(2-ethyl-4-hydroxy-6-methylpiperidin-1-yl)benzenecarboximidoyl]benzamide is [H]/N=C(\c1ccc(N2C(C)CC(O)CC2CC)cc1)c1cc(C(=O)NC(c2ncccn2)C2CCCC2)ccc1N.
What is the InChIKey of 4-amino-N-[cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-(2-ethyl-4-hydroxy-6-methylpiperidin-1-yl)benzenecarboximidoyl]benzamide?
The InChIKey is KEVUIZQLWOCPGQ-RIHQVDFKSA-N. The full InChI is InChI=1S/C32H40N6O2/c1-3-24-19-26(39)17-20(2)38(24)25-12-9-21(10-13-25)29(34)27-18-23(11-14-28(27)33)32(40)37-30(22-7-4-5-8-22)31-35-15-6-16-36-31/h6,9-16,18,20,22,24,26,30,34,39H,3-5,7-8,17,19,33H2,1-2H3,(H,37,40)/b34-29+.
What are the key properties of 4-amino-N-[cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-(2-ethyl-4-hydroxy-6-methylpiperidin-1-yl)benzenecarboximidoyl]benzamide?
4-amino-N-[cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-(2-ethyl-4-hydroxy-6-methylpiperidin-1-yl)benzenecarboximidoyl]benzamide has a molecular weight of 540.71 g/mol, XLogP of 5.26, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-(2-ethyl-4-hydroxy-6-methylpiperidin-1-yl)benzenecarboximidoyl]benzamide is sourced from PubChem (CID 144602657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).