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

C33H37N8O3+ — CID 142967742

IUPAC3-[[6-amino-5-[3-methoxy-4-[(4-phenylmethoxy-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium
SMILES[H]/N=C(\c1ccc(NC(=O)c2cc3c(OCc4ccccc4)cccc3[nH]2)c(OC)c1)c1c(N)ncnc1NC(CC)CC[NH3+]
InChIInChI=1S/C33H36N8O3/c1-3-22(14-15-34)39-32-29(31(36)37-19-38-32)30(35)21-12-13-25(28(16-21)43-2)41-33(42)26-17-23-24(40-26)10-7-11-27(23)44-18-20-8-5-4-6-9-20/h4-13,16-17,19,22,35,40H,3,14-15,18,34H2,1-2H3,(H,41,42)(H3,36,37,38,39)/p+1/b35-30+
InChIKeyHPOVSRITSYJHNQ-WUZYOQQESA-O
MW593.71 g/mol
LogP4.62
Rot. Bonds13

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

3-[[6-amino-5-[3-methoxy-4-[(4-phenylmethoxy-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium (PubChem CID 142967742) has the molecular formula C33H37N8O3+ and a molecular weight of 593.71 g/mol. Its IUPAC name is 3-[[6-amino-5-[3-methoxy-4-[(4-phenylmethoxy-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium.

Molecular Properties

Compound Name3-[[6-amino-5-[3-methoxy-4-[(4-phenylmethoxy-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium
PubChem CID142967742
Molecular FormulaC33H37N8O3+
Molecular Weight593.71 g/mol
Exact Mass593.30
IUPAC Name3-[[6-amino-5-[3-methoxy-4-[(4-phenylmethoxy-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium
SMILES[H]/N=C(\c1ccc(NC(=O)c2cc3c(OCc4ccccc4)cccc3[nH]2)c(OC)c1)c1c(N)ncnc1NC(CC)CC[NH3+]
InChIInChI=1S/C33H36N8O3/c1-3-22(14-15-34)39-32-29(31(36)37-19-38-32)30(35)21-12-13-25(28(16-21)43-2)41-33(42)26-17-23-24(40-26)10-7-11-27(23)44-18-20-8-5-4-6-9-20/h4-13,16-17,19,22,35,40H,3,14-15,18,34H2,1-2H3,(H,41,42)(H3,36,37,38,39)/p+1/b35-30+
InChIKeyHPOVSRITSYJHNQ-WUZYOQQESA-O
XLogP4.62
TPSA178.67 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.71
LogP ≤ 54.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-[(3-phenyl-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium
CID 142967885
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
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-phenylmethoxy-1H-indole-2-carboxamide
CID 20817354
N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-phenylmethoxy-1H-indole-2-carboxamide
CID 20817353
(4-amino-3-ethanimidoylphenyl)-(4-phenylmethoxy-1H-indol-2-yl)methanone
CID 138614967
N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxybenzamide;ethane;methanamine
CID 145275163
3-ethoxy-N-(2-methoxyphenyl)-4-phenylmethoxybenzamide
CID 126087524
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 N-[6-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2,3-dihydro-1,2-benzoxazol-3-yl]carbamate
CID 129019222
1-[(3S)-3-[[6-amino-5-[3-chloro-4-[(3-fluorophenyl)methoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 130203319

Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-5-[3-methoxy-4-[(4-phenylmethoxy-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium?
The IUPAC name of 3-[[6-amino-5-[3-methoxy-4-[(4-phenylmethoxy-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium (CID 142967742) is 3-[[6-amino-5-[3-methoxy-4-[(4-phenylmethoxy-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium.
What is the SMILES notation for 3-[[6-amino-5-[3-methoxy-4-[(4-phenylmethoxy-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium?
The canonical SMILES for 3-[[6-amino-5-[3-methoxy-4-[(4-phenylmethoxy-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium is [H]/N=C(\c1ccc(NC(=O)c2cc3c(OCc4ccccc4)cccc3[nH]2)c(OC)c1)c1c(N)ncnc1NC(CC)CC[NH3+].
What is the InChIKey of 3-[[6-amino-5-[3-methoxy-4-[(4-phenylmethoxy-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium?
The InChIKey is HPOVSRITSYJHNQ-WUZYOQQESA-O. The full InChI is InChI=1S/C33H36N8O3/c1-3-22(14-15-34)39-32-29(31(36)37-19-38-32)30(35)21-12-13-25(28(16-21)43-2)41-33(42)26-17-23-24(40-26)10-7-11-27(23)44-18-20-8-5-4-6-9-20/h4-13,16-17,19,22,35,40H,3,14-15,18,34H2,1-2H3,(H,41,42)(H3,36,37,38,39)/p+1/b35-30+.
What are the key properties of 3-[[6-amino-5-[3-methoxy-4-[(4-phenylmethoxy-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium?
3-[[6-amino-5-[3-methoxy-4-[(4-phenylmethoxy-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium has a molecular weight of 593.71 g/mol, XLogP of 4.62, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-amino-5-[3-methoxy-4-[(4-phenylmethoxy-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium is sourced from PubChem (CID 142967742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).