3-[[6-(1-aminopentan-3-ylamino)-5-[4-(1H-indole-2-carbonylamino)-3-methoxybenzenecarboximidoyl]pyrimidin-4-yl]amino]propanoic acid

C29H34N8O4 — CID 142967872

IUPAC3-[[6-(1-aminopentan-3-ylamino)-5-[4-(1H-indole-2-carbonylamino)-3-methoxybenzenecarboximidoyl]pyrimidin-4-yl]amino]propanoic acid
SMILES[H]/N=C(\c1ccc(NC(=O)c2cc3ccccc3[nH]2)c(OC)c1)c1c(NCCC(=O)O)ncnc1NC(CC)CCN
InChIInChI=1S/C29H34N8O4/c1-3-19(10-12-30)35-28-25(27(33-16-34-28)32-13-11-24(38)39)26(31)18-8-9-21(23(15-18)41-2)37-29(40)22-14-17-6-4-5-7-20(17)36-22/h4-9,14-16,19,31,36H,3,10-13,30H2,1-2H3,(H,37,40)(H,38,39)(H2,32,33,34,35)/b31-26+
InChIKeyFENRJJDHOIMLBV-GKPLWNPISA-N
MW558.64 g/mol
LogP4.06
Rot. Bonds14

About 3-[[6-(1-aminopentan-3-ylamino)-5-[4-(1H-indole-2-carbonylamino)-3-methoxybenzenecarboximidoyl]pyrimidin-4-yl]amino]propanoic acid

3-[[6-(1-aminopentan-3-ylamino)-5-[4-(1H-indole-2-carbonylamino)-3-methoxybenzenecarboximidoyl]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 142967872) has the molecular formula C29H34N8O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is 3-[[6-(1-aminopentan-3-ylamino)-5-[4-(1H-indole-2-carbonylamino)-3-methoxybenzenecarboximidoyl]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-(1-aminopentan-3-ylamino)-5-[4-(1H-indole-2-carbonylamino)-3-methoxybenzenecarboximidoyl]pyrimidin-4-yl]amino]propanoic acid
PubChem CID142967872
Molecular FormulaC29H34N8O4
Molecular Weight558.64 g/mol
Exact Mass558.27
IUPAC Name3-[[6-(1-aminopentan-3-ylamino)-5-[4-(1H-indole-2-carbonylamino)-3-methoxybenzenecarboximidoyl]pyrimidin-4-yl]amino]propanoic acid
SMILES[H]/N=C(\c1ccc(NC(=O)c2cc3ccccc3[nH]2)c(OC)c1)c1c(NCCC(=O)O)ncnc1NC(CC)CCN
InChIInChI=1S/C29H34N8O4/c1-3-19(10-12-30)35-28-25(27(33-16-34-28)32-13-11-24(38)39)26(31)18-8-9-21(23(15-18)41-2)37-29(40)22-14-17-6-4-5-7-20(17)36-22/h4-9,14-16,19,31,36H,3,10-13,30H2,1-2H3,(H,37,40)(H,38,39)(H2,32,33,34,35)/b31-26+
InChIKeyFENRJJDHOIMLBV-GKPLWNPISA-N
XLogP4.06
TPSA191.13 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 54.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[6-(1-aminopentan-3-ylamino)-5-[4-(1H-indole-2-carbonylamino)-3-methoxybenzenecarboximidoyl]pyrimidin-4-yl]amino]propanoic acid with MolForge

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Related Compounds

3-[[6-amino-5-[3-methoxy-4-[(4-phenylmethoxy-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium
CID 142967742
3-[[6-amino-5-[3-methoxy-4-[(3-phenyl-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium
CID 142967885
[4-(1H-indole-2-carbonylamino)-3-methoxyphenyl] acetate
CID 160532757
N-[2-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]-1H-indole-2-carboxamide
CID 155903060
N-(5-chloro-2-methoxyphenyl)-1H-indole-2-carboxamide
CID 9068762
N-(2-propoxyphenyl)-1H-indole-2-carboxamide
CID 51145976
N-[2-(2-phenylethoxy)phenyl]-1H-indole-2-carboxamide
CID 55675130
methyl 3-(1H-indole-2-carbonylamino)pentanoate
CID 112533189
N-[2-(difluoromethoxy)phenyl]-1H-indole-2-carboxamide
CID 51145679
5-(6-methoxy-1H-indole-2-carboximidoyl)-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 136593338
4-N-(2-methoxy-5-phenylphenyl)-5-(naphthalene-2-carboximidoyl)pyrimidine-4,6-diamine
CID 145388019
methyl 3-[[4-(1H-indole-2-carbonylamino)benzoyl]amino]propanoate
CID 86917311

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(1-aminopentan-3-ylamino)-5-[4-(1H-indole-2-carbonylamino)-3-methoxybenzenecarboximidoyl]pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of 3-[[6-(1-aminopentan-3-ylamino)-5-[4-(1H-indole-2-carbonylamino)-3-methoxybenzenecarboximidoyl]pyrimidin-4-yl]amino]propanoic acid (CID 142967872) is 3-[[6-(1-aminopentan-3-ylamino)-5-[4-(1H-indole-2-carbonylamino)-3-methoxybenzenecarboximidoyl]pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[6-(1-aminopentan-3-ylamino)-5-[4-(1H-indole-2-carbonylamino)-3-methoxybenzenecarboximidoyl]pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for 3-[[6-(1-aminopentan-3-ylamino)-5-[4-(1H-indole-2-carbonylamino)-3-methoxybenzenecarboximidoyl]pyrimidin-4-yl]amino]propanoic acid is [H]/N=C(\c1ccc(NC(=O)c2cc3ccccc3[nH]2)c(OC)c1)c1c(NCCC(=O)O)ncnc1NC(CC)CCN.
What is the InChIKey of 3-[[6-(1-aminopentan-3-ylamino)-5-[4-(1H-indole-2-carbonylamino)-3-methoxybenzenecarboximidoyl]pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is FENRJJDHOIMLBV-GKPLWNPISA-N. The full InChI is InChI=1S/C29H34N8O4/c1-3-19(10-12-30)35-28-25(27(33-16-34-28)32-13-11-24(38)39)26(31)18-8-9-21(23(15-18)41-2)37-29(40)22-14-17-6-4-5-7-20(17)36-22/h4-9,14-16,19,31,36H,3,10-13,30H2,1-2H3,(H,37,40)(H,38,39)(H2,32,33,34,35)/b31-26+.
What are the key properties of 3-[[6-(1-aminopentan-3-ylamino)-5-[4-(1H-indole-2-carbonylamino)-3-methoxybenzenecarboximidoyl]pyrimidin-4-yl]amino]propanoic acid?
3-[[6-(1-aminopentan-3-ylamino)-5-[4-(1H-indole-2-carbonylamino)-3-methoxybenzenecarboximidoyl]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 558.64 g/mol, XLogP of 4.06, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(1-aminopentan-3-ylamino)-5-[4-(1H-indole-2-carbonylamino)-3-methoxybenzenecarboximidoyl]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 142967872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).