3-[[2-(2,2-dimethylpropylimino)-7-[[(3R)-piperidin-3-yl]amino]-1,7-dihydro-1,3,5-triazepin-4-yl]amino]-4-methylbenzamide

C22H34N8O — CID 142201869

IUPAC3-[[2-(2,2-dimethylpropylimino)-7-[[(3R)-piperidin-3-yl]amino]-1,7-dihydro-1,3,5-triazepin-4-yl]amino]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1NC1=N/C(=N\CC(C)(C)C)NC(N[C@@H]2CCCNC2)C=N1
InChIInChI=1S/C22H34N8O/c1-14-7-8-15(19(23)31)10-17(14)28-20-25-12-18(27-16-6-5-9-24-11-16)29-21(30-20)26-13-22(2,3)4/h7-8,10,12,16,18,24,27H,5-6,9,11,13H2,1-4H3,(H2,23,31)(H2,26,28,29,30)/t16-,18?/m1/s1
InChIKeyVKGPTTGXHMKIPR-PYUWXLGESA-N
MW426.57 g/mol
LogP1.61
Rot. Bonds5

About 3-[[2-(2,2-dimethylpropylimino)-7-[[(3R)-piperidin-3-yl]amino]-1,7-dihydro-1,3,5-triazepin-4-yl]amino]-4-methylbenzamide

3-[[2-(2,2-dimethylpropylimino)-7-[[(3R)-piperidin-3-yl]amino]-1,7-dihydro-1,3,5-triazepin-4-yl]amino]-4-methylbenzamide (PubChem CID 142201869) has the molecular formula C22H34N8O and a molecular weight of 426.57 g/mol. Its IUPAC name is 3-[[2-(2,2-dimethylpropylimino)-7-[[(3R)-piperidin-3-yl]amino]-1,7-dihydro-1,3,5-triazepin-4-yl]amino]-4-methylbenzamide.

Molecular Properties

Compound Name3-[[2-(2,2-dimethylpropylimino)-7-[[(3R)-piperidin-3-yl]amino]-1,7-dihydro-1,3,5-triazepin-4-yl]amino]-4-methylbenzamide
PubChem CID142201869
Molecular FormulaC22H34N8O
Molecular Weight426.57 g/mol
Exact Mass426.29
IUPAC Name3-[[2-(2,2-dimethylpropylimino)-7-[[(3R)-piperidin-3-yl]amino]-1,7-dihydro-1,3,5-triazepin-4-yl]amino]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1NC1=N/C(=N\CC(C)(C)C)NC(N[C@@H]2CCCNC2)C=N1
InChIInChI=1S/C22H34N8O/c1-14-7-8-15(19(23)31)10-17(14)28-20-25-12-18(27-16-6-5-9-24-11-16)29-21(30-20)26-13-22(2,3)4/h7-8,10,12,16,18,24,27H,5-6,9,11,13H2,1-4H3,(H2,23,31)(H2,26,28,29,30)/t16-,18?/m1/s1
InChIKeyVKGPTTGXHMKIPR-PYUWXLGESA-N
XLogP1.61
TPSA128.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 51.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-(1,4-diazepan-1-yl)-6-(methyl(neopentyl)amino)-1,3,5-triazin-2-ylamino)-N-methoxy-4-methylbenzamide
CID 11786421
(S)-4-methyl-3-(4-(methyl(neopentyl)amino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-ylamino)benzamide
CID 24821915
(S)-N-ethyl-4-methyl-3-(4-(methyl(neopentyl)amino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-ylamino)benzamide
CID 24821916
(S)-N-benzyl-4-methyl-3-(4-(methyl(neopentyl)amino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-ylamino)benzamide
CID 24821917
(S)-N-methoxy-4-methyl-3-(4-(methyl(neopentyl)amino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-ylamino)benzamide
CID 24821918
(S)-N-hydroxy-4-methyl-3-(4-(methyl(neopentyl)amino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-ylamino)benzamide
CID 24821919
(S)-N-isopropyl-4-methyl-3-(4-(methyl(neopentyl)-amino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-ylamino)-benzamide
CID 24821979
(S)-3-(4-(isobutylamino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-ylamino)-4-methylbenzamide
CID 44421260
(S)-3-(4-(isobutyl(methyl)amino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-ylamino)-4-methylbenzamide
CID 44421262
(S)-3-(4-(cyclohexyl(methyl)amino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-ylamino)-4-methylbenzamide
CID 44421263
(S)-N-cyclopentyl-4-methyl-3-(4-(methyl(neopentyl)-amino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-ylamino)-benzamide
CID 44421270
3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]-N-ethylbenzamide
CID 118464427

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,2-dimethylpropylimino)-7-[[(3R)-piperidin-3-yl]amino]-1,7-dihydro-1,3,5-triazepin-4-yl]amino]-4-methylbenzamide?
The IUPAC name of 3-[[2-(2,2-dimethylpropylimino)-7-[[(3R)-piperidin-3-yl]amino]-1,7-dihydro-1,3,5-triazepin-4-yl]amino]-4-methylbenzamide (CID 142201869) is 3-[[2-(2,2-dimethylpropylimino)-7-[[(3R)-piperidin-3-yl]amino]-1,7-dihydro-1,3,5-triazepin-4-yl]amino]-4-methylbenzamide.
What is the SMILES notation for 3-[[2-(2,2-dimethylpropylimino)-7-[[(3R)-piperidin-3-yl]amino]-1,7-dihydro-1,3,5-triazepin-4-yl]amino]-4-methylbenzamide?
The canonical SMILES for 3-[[2-(2,2-dimethylpropylimino)-7-[[(3R)-piperidin-3-yl]amino]-1,7-dihydro-1,3,5-triazepin-4-yl]amino]-4-methylbenzamide is Cc1ccc(C(N)=O)cc1NC1=N/C(=N\CC(C)(C)C)NC(N[C@@H]2CCCNC2)C=N1.
What is the InChIKey of 3-[[2-(2,2-dimethylpropylimino)-7-[[(3R)-piperidin-3-yl]amino]-1,7-dihydro-1,3,5-triazepin-4-yl]amino]-4-methylbenzamide?
The InChIKey is VKGPTTGXHMKIPR-PYUWXLGESA-N. The full InChI is InChI=1S/C22H34N8O/c1-14-7-8-15(19(23)31)10-17(14)28-20-25-12-18(27-16-6-5-9-24-11-16)29-21(30-20)26-13-22(2,3)4/h7-8,10,12,16,18,24,27H,5-6,9,11,13H2,1-4H3,(H2,23,31)(H2,26,28,29,30)/t16-,18?/m1/s1.
What are the key properties of 3-[[2-(2,2-dimethylpropylimino)-7-[[(3R)-piperidin-3-yl]amino]-1,7-dihydro-1,3,5-triazepin-4-yl]amino]-4-methylbenzamide?
3-[[2-(2,2-dimethylpropylimino)-7-[[(3R)-piperidin-3-yl]amino]-1,7-dihydro-1,3,5-triazepin-4-yl]amino]-4-methylbenzamide has a molecular weight of 426.57 g/mol, XLogP of 1.61, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,2-dimethylpropylimino)-7-[[(3R)-piperidin-3-yl]amino]-1,7-dihydro-1,3,5-triazepin-4-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 142201869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).