3-[[6-amino-5-[3-methoxy-4-[(3-phenyl-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium

C32H35N8O2+ — CID 142967885

IUPAC3-[[6-amino-5-[3-methoxy-4-[(3-phenyl-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium
SMILES[H]/N=C(\c1ccc(NC(=O)c2[nH]c3ccccc3c2-c2ccccc2)c(OC)c1)c1c(N)ncnc1NC(CC)CC[NH3+]
InChIInChI=1S/C32H34N8O2/c1-3-21(15-16-33)38-31-27(30(35)36-18-37-31)28(34)20-13-14-24(25(17-20)42-2)40-32(41)29-26(19-9-5-4-6-10-19)22-11-7-8-12-23(22)39-29/h4-14,17-18,21,34,39H,3,15-16,33H2,1-2H3,(H,40,41)(H3,35,36,37,38)/p+1/b34-28+
InChIKeyUPCVDLLUABMPJV-CDSHQWRTSA-O
MW563.69 g/mol
LogP4.71
Rot. Bonds11

About 3-[[6-amino-5-[3-methoxy-4-[(3-phenyl-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium

3-[[6-amino-5-[3-methoxy-4-[(3-phenyl-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium (PubChem CID 142967885) has the molecular formula C32H35N8O2+ and a molecular weight of 563.69 g/mol. Its IUPAC name is 3-[[6-amino-5-[3-methoxy-4-[(3-phenyl-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium.

Molecular Properties

Compound Name3-[[6-amino-5-[3-methoxy-4-[(3-phenyl-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium
PubChem CID142967885
Molecular FormulaC32H35N8O2+
Molecular Weight563.69 g/mol
Exact Mass563.29
IUPAC Name3-[[6-amino-5-[3-methoxy-4-[(3-phenyl-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium
SMILES[H]/N=C(\c1ccc(NC(=O)c2[nH]c3ccccc3c2-c2ccccc2)c(OC)c1)c1c(N)ncnc1NC(CC)CC[NH3+]
InChIInChI=1S/C32H34N8O2/c1-3-21(15-16-33)38-31-27(30(35)36-18-37-31)28(34)20-13-14-24(25(17-20)42-2)40-32(41)29-26(19-9-5-4-6-10-19)22-11-7-8-12-23(22)39-29/h4-14,17-18,21,34,39H,3,15-16,33H2,1-2H3,(H,40,41)(H3,35,36,37,38)/p+1/b34-28+
InChIKeyUPCVDLLUABMPJV-CDSHQWRTSA-O
XLogP4.71
TPSA169.44 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.69
LogP ≤ 54.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-[(1-prop-2-enylindole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium
CID 142967867
3-[[6-(1-aminopentan-3-ylamino)-5-[4-(1H-indole-2-carbonylamino)-3-methoxybenzenecarboximidoyl]pyrimidin-4-yl]amino]propanoic acid
CID 142967872
4-N-(2-methoxy-5-phenylphenyl)-5-(naphthalene-2-carboximidoyl)pyrimidine-4,6-diamine
CID 145388019
N-(2-aminophenyl)-3-phenyl-1H-indole-2-carboxamide
CID 90732730
N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxybenzamide;ethane;methanamine
CID 145275163
N-[2-[[6-amino-5-(4-hydroxy-3-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-N-phenylprop-2-enamide
CID 144842526
methyl N-[6-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2,3-dihydro-1,2-benzoxazol-3-yl]carbamate
CID 129019222
4-N-(6-methoxy-1H-indazol-5-yl)-5-(pyridine-4-carboximidoyl)pyrimidine-4,6-diamine
CID 131967732
4-[4-amino-6-[2-[ethenyl(phenylsulfanyl)amino]ethylamino]pyrimidine-5-carboximidoyl]-2-methoxyphenol
CID 144842458
5-(6-methoxy-1H-indole-2-carboximidoyl)-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 136593338
7-[(1S)-1-[[6-amino-5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 166857094

Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-5-[3-methoxy-4-[(3-phenyl-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium?
The IUPAC name of 3-[[6-amino-5-[3-methoxy-4-[(3-phenyl-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium (CID 142967885) is 3-[[6-amino-5-[3-methoxy-4-[(3-phenyl-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium.
What is the SMILES notation for 3-[[6-amino-5-[3-methoxy-4-[(3-phenyl-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium?
The canonical SMILES for 3-[[6-amino-5-[3-methoxy-4-[(3-phenyl-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium is [H]/N=C(\c1ccc(NC(=O)c2[nH]c3ccccc3c2-c2ccccc2)c(OC)c1)c1c(N)ncnc1NC(CC)CC[NH3+].
What is the InChIKey of 3-[[6-amino-5-[3-methoxy-4-[(3-phenyl-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium?
The InChIKey is UPCVDLLUABMPJV-CDSHQWRTSA-O. The full InChI is InChI=1S/C32H34N8O2/c1-3-21(15-16-33)38-31-27(30(35)36-18-37-31)28(34)20-13-14-24(25(17-20)42-2)40-32(41)29-26(19-9-5-4-6-10-19)22-11-7-8-12-23(22)39-29/h4-14,17-18,21,34,39H,3,15-16,33H2,1-2H3,(H,40,41)(H3,35,36,37,38)/p+1/b34-28+.
What are the key properties of 3-[[6-amino-5-[3-methoxy-4-[(3-phenyl-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium?
3-[[6-amino-5-[3-methoxy-4-[(3-phenyl-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium has a molecular weight of 563.69 g/mol, XLogP of 4.71, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-amino-5-[3-methoxy-4-[(3-phenyl-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium is sourced from PubChem (CID 142967885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).