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

C28H39ClN8O — CID 158738569

IUPAC3-[[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
SMILESC.Cc1ccc(C(N)=O)cc1Nc1nc(N[C@H]2CCN(Cc3ccc(Cl)cc3)C2)nc(N(C)CC(C)C)n1
InChIInChI=1S/C27H35ClN8O.CH4/c1-17(2)14-35(4)27-33-25(30-22-11-12-36(16-22)15-19-6-9-21(28)10-7-19)32-26(34-27)31-23-13-20(24(29)37)8-5-18(23)3;/h5-10,13,17,22H,11-12,14-16H2,1-4H3,(H2,29,37)(H2,30,31,32,33,34);1H4/t22-;/m0./s1
InChIKeyILZKWMUKDBOJHJ-FTBISJDPSA-N
MW539.13 g/mol
LogP5.09
Rot. Bonds10

About 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

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 (PubChem CID 158738569) has the molecular formula C28H39ClN8O and a molecular weight of 539.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID158738569
Molecular FormulaC28H39ClN8O
Molecular Weight539.13 g/mol
Exact Mass538.29
IUPAC Name3-[[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
SMILESC.Cc1ccc(C(N)=O)cc1Nc1nc(N[C@H]2CCN(Cc3ccc(Cl)cc3)C2)nc(N(C)CC(C)C)n1
InChIInChI=1S/C27H35ClN8O.CH4/c1-17(2)14-35(4)27-33-25(30-22-11-12-36(16-22)15-19-6-9-21(28)10-7-19)32-26(34-27)31-23-13-20(24(29)37)8-5-18(23)3;/h5-10,13,17,22H,11-12,14-16H2,1-4H3,(H2,29,37)(H2,30,31,32,33,34);1H4/t22-;/m0./s1
InChIKeyILZKWMUKDBOJHJ-FTBISJDPSA-N
XLogP5.09
TPSA112.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.13
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
3-[[4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide
CID 59913157
3-[[4-[(1-benzylpyrrolidin-3-yl)amino]-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide
CID 20800336
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
CID 88896400
CID 88896400
3-[[4-(1-cyclohexylethylamino)-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylbenzamide
CID 20800344
[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamic acid
CID 155341898
4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]benzamide
CID 112630317
2-amino-N-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide
CID 54551711
(2R)-2-amino-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide
CID 119835947
N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 8590133
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(3,4-dimethylphenyl)acetamide
CID 18121031

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.Cc1ccc(C(N)=O)cc1Nc1nc(N[C@H]2CCN(Cc3ccc(Cl)cc3)C2)nc(N(C)CC(C)C)n1.
What is the InChIKey of 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?
The InChIKey is ILZKWMUKDBOJHJ-FTBISJDPSA-N. The full InChI is InChI=1S/C27H35ClN8O.CH4/c1-17(2)14-35(4)27-33-25(30-22-11-12-36(16-22)15-19-6-9-21(28)10-7-19)32-26(34-27)31-23-13-20(24(29)37)8-5-18(23)3;/h5-10,13,17,22H,11-12,14-16H2,1-4H3,(H2,29,37)(H2,30,31,32,33,34);1H4/t22-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 539.13 g/mol, XLogP of 5.09, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158738569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).