3-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide

C25H29N3O2 — CID 156753096

IUPAC3-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H]2CCCC[C@@H]2O)cc1NCc1cncc(C#CC2CC2)c1
InChIInChI=1S/C25H29N3O2/c1-17-6-11-21(25(30)28-22-4-2-3-5-24(22)29)13-23(17)27-16-20-12-19(14-26-15-20)10-9-18-7-8-18/h6,11-15,18,22,24,27,29H,2-5,7-8,16H2,1H3,(H,28,30)/t22-,24-/m0/s1
InChIKeyOMJWAMMBTARMLW-UPVQGACJSA-N
MW403.53 g/mol
LogP3.80
Rot. Bonds5

About 3-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide

3-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide (PubChem CID 156753096) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
PubChem CID156753096
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name3-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H]2CCCC[C@@H]2O)cc1NCc1cncc(C#CC2CC2)c1
InChIInChI=1S/C25H29N3O2/c1-17-6-11-21(25(30)28-22-4-2-3-5-24(22)29)13-23(17)27-16-20-12-19(14-26-15-20)10-9-18-7-8-18/h6,11-15,18,22,24,27,29H,2-5,7-8,16H2,1H3,(H,28,30)/t22-,24-/m0/s1
InChIKeyOMJWAMMBTARMLW-UPVQGACJSA-N
XLogP3.80
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chloropyrimidin-5-yl)methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
CID 156753165
N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3-[[6-(propan-2-ylamino)-3-pyridinyl]methylamino]benzamide
CID 156753105
N-[(1S,2S)-2-hydroxycyclohexyl]-3-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methylamino]-4-methylbenzamide
CID 156753004
3-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-7-ylmethylamino)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
CID 156753055
3-hydroxy-N-(2-hydroxycyclohexyl)-4-methylbenzamide
CID 62367156
3-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
CID 104956646
5-(3-chlorophenyl)-N-[5-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]-2-methylphenyl]pyridine-3-carboxamide
CID 156753087
3-[(2-hydroxycyclohexyl)carbamoylamino]-4-methylbenzoic acid
CID 62360558
N-[2-(aminomethyl)cyclohexyl]-3-(methanesulfonamido)-4-methylbenzamide
CID 119610619
N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide
CID 156753007
N-[(1R,2R)-2-hydroxycyclohexyl]-2-methylpyridine-4-carboxamide
CID 106753486
N-[(1S,2S)-2-hydroxycyclohexyl]-6-methyl-5-(pyrazolo[1,5-a]pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 156753223

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide?
The IUPAC name of 3-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide (CID 156753096) is 3-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide.
What is the SMILES notation for 3-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide?
The canonical SMILES for 3-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@H]2CCCC[C@@H]2O)cc1NCc1cncc(C#CC2CC2)c1.
What is the InChIKey of 3-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide?
The InChIKey is OMJWAMMBTARMLW-UPVQGACJSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-17-6-11-21(25(30)28-22-4-2-3-5-24(22)29)13-23(17)27-16-20-12-19(14-26-15-20)10-9-18-7-8-18/h6,11-15,18,22,24,27,29H,2-5,7-8,16H2,1H3,(H,28,30)/t22-,24-/m0/s1.
What are the key properties of 3-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide?
3-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide has a molecular weight of 403.53 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-cyclopropylethynyl)-3-pyridinyl]methylamino]-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide is sourced from PubChem (CID 156753096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).