9-(3-aminophenyl)-3-ethyl-N-(4-morpholin-4-ylphenyl)-4H-pyrido[3,4-b]azepin-2-amine

C27H29N5O — CID 123559237

IUPAC9-(3-aminophenyl)-3-ethyl-N-(4-morpholin-4-ylphenyl)-4H-pyrido[3,4-b]azepin-2-amine
SMILESCCC1=C(Nc2ccc(N3CCOCC3)cc2)N=c2c(-c3cccc(N)c3)nccc2=CC1
InChIInChI=1S/C27H29N5O/c1-2-19-6-7-20-12-13-29-25(21-4-3-5-22(28)18-21)26(20)31-27(19)30-23-8-10-24(11-9-23)32-14-16-33-17-15-32/h3-5,7-13,18,30H,2,6,14-17,28H2,1H3
InChIKeyTYZXKOIRGSYPTC-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.70
Rot. Bonds5

About 9-(3-aminophenyl)-3-ethyl-N-(4-morpholin-4-ylphenyl)-4H-pyrido[3,4-b]azepin-2-amine

9-(3-aminophenyl)-3-ethyl-N-(4-morpholin-4-ylphenyl)-4H-pyrido[3,4-b]azepin-2-amine (PubChem CID 123559237) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 9-(3-aminophenyl)-3-ethyl-N-(4-morpholin-4-ylphenyl)-4H-pyrido[3,4-b]azepin-2-amine.

Molecular Properties

Compound Name9-(3-aminophenyl)-3-ethyl-N-(4-morpholin-4-ylphenyl)-4H-pyrido[3,4-b]azepin-2-amine
PubChem CID123559237
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name9-(3-aminophenyl)-3-ethyl-N-(4-morpholin-4-ylphenyl)-4H-pyrido[3,4-b]azepin-2-amine
SMILESCCC1=C(Nc2ccc(N3CCOCC3)cc2)N=c2c(-c3cccc(N)c3)nccc2=CC1
InChIInChI=1S/C27H29N5O/c1-2-19-6-7-20-12-13-29-25(21-4-3-5-22(28)18-21)26(20)31-27(19)30-23-8-10-24(11-9-23)32-14-16-33-17-15-32/h3-5,7-13,18,30H,2,6,14-17,28H2,1H3
InChIKeyTYZXKOIRGSYPTC-UHFFFAOYSA-N
XLogP3.70
TPSA75.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 9-(3-aminophenyl)-3-ethyl-N-(4-morpholin-4-ylphenyl)-4H-pyrido[3,4-b]azepin-2-amine with MolForge

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Related Compounds

2-(3-aminophenyl)-6-methyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine
CID 117087554
2-N-(4-morpholin-4-ylphenyl)pyridine-2,4-diamine
CID 63179153
2-(3-aminophenyl)-N-(4-morpholin-4-ylphenyl)-7H-purin-6-amine
CID 117079432
2-amino-6-(3-aminophenyl)phenol;N-methyl-4-morpholin-4-ylaniline
CID 143641437
4-(5-amino-1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyridin-2-amine
CID 117078839
6-(3-hydrazinylphenyl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 144744402
N-ethyl-3-morpholin-4-ylaniline
CID 22605665
4-(3-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine
CID 44627580
6-[3-(methylsulfonylmethyl)phenyl]-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 152942999
4-methyl-N-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 171509337
7-(3-aminophenyl)-N-(6-morpholin-4-yl-3-pyridinyl)-1,3-benzoxazol-2-amine
CID 24801647
4-methyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 123331778

Frequently Asked Questions

What is the IUPAC name of 9-(3-aminophenyl)-3-ethyl-N-(4-morpholin-4-ylphenyl)-4H-pyrido[3,4-b]azepin-2-amine?
The IUPAC name of 9-(3-aminophenyl)-3-ethyl-N-(4-morpholin-4-ylphenyl)-4H-pyrido[3,4-b]azepin-2-amine (CID 123559237) is 9-(3-aminophenyl)-3-ethyl-N-(4-morpholin-4-ylphenyl)-4H-pyrido[3,4-b]azepin-2-amine.
What is the SMILES notation for 9-(3-aminophenyl)-3-ethyl-N-(4-morpholin-4-ylphenyl)-4H-pyrido[3,4-b]azepin-2-amine?
The canonical SMILES for 9-(3-aminophenyl)-3-ethyl-N-(4-morpholin-4-ylphenyl)-4H-pyrido[3,4-b]azepin-2-amine is CCC1=C(Nc2ccc(N3CCOCC3)cc2)N=c2c(-c3cccc(N)c3)nccc2=CC1.
What is the InChIKey of 9-(3-aminophenyl)-3-ethyl-N-(4-morpholin-4-ylphenyl)-4H-pyrido[3,4-b]azepin-2-amine?
The InChIKey is TYZXKOIRGSYPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-2-19-6-7-20-12-13-29-25(21-4-3-5-22(28)18-21)26(20)31-27(19)30-23-8-10-24(11-9-23)32-14-16-33-17-15-32/h3-5,7-13,18,30H,2,6,14-17,28H2,1H3.
What are the key properties of 9-(3-aminophenyl)-3-ethyl-N-(4-morpholin-4-ylphenyl)-4H-pyrido[3,4-b]azepin-2-amine?
9-(3-aminophenyl)-3-ethyl-N-(4-morpholin-4-ylphenyl)-4H-pyrido[3,4-b]azepin-2-amine has a molecular weight of 439.56 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-aminophenyl)-3-ethyl-N-(4-morpholin-4-ylphenyl)-4H-pyrido[3,4-b]azepin-2-amine is sourced from PubChem (CID 123559237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).