3-[[4-(1-cyclohexylethylamino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide

C23H34N8O — CID 20800344

IUPAC3-[[4-(1-cyclohexylethylamino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1Nc1nc(NC2CCNC2)nc(NC(C)C2CCCCC2)n1
InChIInChI=1S/C23H34N8O/c1-14-8-9-17(20(24)32)12-19(14)28-23-30-21(26-15(2)16-6-4-3-5-7-16)29-22(31-23)27-18-10-11-25-13-18/h8-9,12,15-16,18,25H,3-7,10-11,13H2,1-2H3,(H2,24,32)(H3,26,27,28,29,30,31)
InChIKeyFCFSGJMWPPPXRW-UHFFFAOYSA-N
MW438.58 g/mol
LogP3.18
Rot. Bonds8

About 3-[[4-(1-cyclohexylethylamino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide

3-[[4-(1-cyclohexylethylamino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide (PubChem CID 20800344) has the molecular formula C23H34N8O and a molecular weight of 438.58 g/mol. Its IUPAC name is 3-[[4-(1-cyclohexylethylamino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide.

Molecular Properties

Compound Name3-[[4-(1-cyclohexylethylamino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide
PubChem CID20800344
Molecular FormulaC23H34N8O
Molecular Weight438.58 g/mol
Exact Mass438.29
IUPAC Name3-[[4-(1-cyclohexylethylamino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1Nc1nc(NC2CCNC2)nc(NC(C)C2CCCCC2)n1
InChIInChI=1S/C23H34N8O/c1-14-8-9-17(20(24)32)12-19(14)28-23-30-21(26-15(2)16-6-4-3-5-7-16)29-22(31-23)27-18-10-11-25-13-18/h8-9,12,15-16,18,25H,3-7,10-11,13H2,1-2H3,(H2,24,32)(H3,26,27,28,29,30,31)
InChIKeyFCFSGJMWPPPXRW-UHFFFAOYSA-N
XLogP3.18
TPSA129.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 53.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-[[4-(1-cyclohexylethylamino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide with MolForge

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Related Compounds

3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide;methane
CID 162183007
4-methyl-3-[[4-(pyrrolidin-3-ylamino)-6-(6-tricyclo[4.3.1.03,8]decanylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide
CID 163648871
4-methyl-3-(pyrrolidin-3-ylamino)benzoic acid
CID 79731598
2-chloro-4-methyl-5-[[4-[methyl(2-methylpropyl)amino]-6-[[(3R)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide
CID 59913178
3-(1-cyclopentylethylamino)-4-methoxybenzamide
CID 62632996
3-[[4-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-6-[methyl(2-methylpropyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide;methane
CID 158738569
3-(1-cyclopentylethylamino)-4-nitrobenzamide
CID 82995881
N-(5-carbamoyl-2-methylphenyl)piperidine-4-carboxamide
CID 110471858
4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]amino]pyrimidin-2-yl]amino]benzamide
CID 59913203
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
4-methyl-3-[[4-[methyl(2-methylpropyl)amino]-6-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]benzamide
CID 20800458
2-[[(1R)-1-cyclopropylethyl]amino]quinazoline-7-carboxamide
CID 144524423

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-cyclohexylethylamino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide?
The IUPAC name of 3-[[4-(1-cyclohexylethylamino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide (CID 20800344) is 3-[[4-(1-cyclohexylethylamino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide.
What is the SMILES notation for 3-[[4-(1-cyclohexylethylamino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide?
The canonical SMILES for 3-[[4-(1-cyclohexylethylamino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide is Cc1ccc(C(N)=O)cc1Nc1nc(NC2CCNC2)nc(NC(C)C2CCCCC2)n1.
What is the InChIKey of 3-[[4-(1-cyclohexylethylamino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide?
The InChIKey is FCFSGJMWPPPXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N8O/c1-14-8-9-17(20(24)32)12-19(14)28-23-30-21(26-15(2)16-6-4-3-5-7-16)29-22(31-23)27-18-10-11-25-13-18/h8-9,12,15-16,18,25H,3-7,10-11,13H2,1-2H3,(H2,24,32)(H3,26,27,28,29,30,31).
What are the key properties of 3-[[4-(1-cyclohexylethylamino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide?
3-[[4-(1-cyclohexylethylamino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide has a molecular weight of 438.58 g/mol, XLogP of 3.18, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-cyclohexylethylamino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 20800344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).