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

C18H25N9O — CID 20800504

IUPAC4-amino-3-[[4-pyrrolidin-1-yl-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide
SMILESNC(=O)c1ccc(N)c(Nc2nc(NC3CCNC3)nc(N3CCCC3)n2)c1
InChIInChI=1S/C18H25N9O/c19-13-4-3-11(15(20)28)9-14(13)23-17-24-16(22-12-5-6-21-10-12)25-18(26-17)27-7-1-2-8-27/h3-4,9,12,21H,1-2,5-8,10,19H2,(H2,20,28)(H2,22,23,24,25,26)
InChIKeyRIUWTPYRHCOYDZ-UHFFFAOYSA-N
MW383.46 g/mol
LogP0.67
Rot. Bonds6

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

4-amino-3-[[4-pyrrolidin-1-yl-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 20800504) has the molecular formula C18H25N9O and a molecular weight of 383.46 g/mol. Its IUPAC name is 4-amino-3-[[4-pyrrolidin-1-yl-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-amino-3-[[4-pyrrolidin-1-yl-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide
PubChem CID20800504
Molecular FormulaC18H25N9O
Molecular Weight383.46 g/mol
Exact Mass383.22
IUPAC Name4-amino-3-[[4-pyrrolidin-1-yl-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide
SMILESNC(=O)c1ccc(N)c(Nc2nc(NC3CCNC3)nc(N3CCCC3)n2)c1
InChIInChI=1S/C18H25N9O/c19-13-4-3-11(15(20)28)9-14(13)23-17-24-16(22-12-5-6-21-10-12)25-18(26-17)27-7-1-2-8-27/h3-4,9,12,21H,1-2,5-8,10,19H2,(H2,20,28)(H2,22,23,24,25,26)
InChIKeyRIUWTPYRHCOYDZ-UHFFFAOYSA-N
XLogP0.67
TPSA147.11 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 50.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[[[4-amino-6-(cyclopentylamino)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide
CID 20785858
4-methyl-3-(4-(methyl(2-phenylpropyl)amino)-6-((S)-pyrrolidin-3-ylamino)-1,3,5-triazin-2-ylamino)benzamide
CID 24821851
(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

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[4-pyrrolidin-1-yl-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide?
The IUPAC name of 4-amino-3-[[4-pyrrolidin-1-yl-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide (CID 20800504) is 4-amino-3-[[4-pyrrolidin-1-yl-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide.
What is the SMILES notation for 4-amino-3-[[4-pyrrolidin-1-yl-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide?
The canonical SMILES for 4-amino-3-[[4-pyrrolidin-1-yl-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide is NC(=O)c1ccc(N)c(Nc2nc(NC3CCNC3)nc(N3CCCC3)n2)c1.
What is the InChIKey of 4-amino-3-[[4-pyrrolidin-1-yl-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide?
The InChIKey is RIUWTPYRHCOYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N9O/c19-13-4-3-11(15(20)28)9-14(13)23-17-24-16(22-12-5-6-21-10-12)25-18(26-17)27-7-1-2-8-27/h3-4,9,12,21H,1-2,5-8,10,19H2,(H2,20,28)(H2,22,23,24,25,26).
What are the key properties of 4-amino-3-[[4-pyrrolidin-1-yl-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide?
4-amino-3-[[4-pyrrolidin-1-yl-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 383.46 g/mol, XLogP of 0.67, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[4-pyrrolidin-1-yl-6-(pyrrolidin-3-ylamino)-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 20800504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).