3-[(2-amino-8-pyrimidin-5-yl-3H-1-benzazepine-4-carbonyl)-propylamino]propylcarbamic acid

C22H26N6O3 — CID 174186549

IUPAC3-[(2-amino-8-pyrimidin-5-yl-3H-1-benzazepine-4-carbonyl)-propylamino]propylcarbamic acid
SMILESCCCN(CCCNC(=O)O)C(=O)C1=Cc2ccc(-c3cncnc3)cc2N=C(N)C1
InChIInChI=1S/C22H26N6O3/c1-2-7-28(8-3-6-26-22(30)31)21(29)17-9-16-5-4-15(18-12-24-14-25-13-18)10-19(16)27-20(23)11-17/h4-5,9-10,12-14,26H,2-3,6-8,11H2,1H3,(H2,23,27)(H,30,31)
InChIKeyFMZSAXZQDXKCSP-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.82
Rot. Bonds8

About 3-[(2-amino-8-pyrimidin-5-yl-3H-1-benzazepine-4-carbonyl)-propylamino]propylcarbamic acid

3-[(2-amino-8-pyrimidin-5-yl-3H-1-benzazepine-4-carbonyl)-propylamino]propylcarbamic acid (PubChem CID 174186549) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-[(2-amino-8-pyrimidin-5-yl-3H-1-benzazepine-4-carbonyl)-propylamino]propylcarbamic acid.

Molecular Properties

Compound Name3-[(2-amino-8-pyrimidin-5-yl-3H-1-benzazepine-4-carbonyl)-propylamino]propylcarbamic acid
PubChem CID174186549
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name3-[(2-amino-8-pyrimidin-5-yl-3H-1-benzazepine-4-carbonyl)-propylamino]propylcarbamic acid
SMILESCCCN(CCCNC(=O)O)C(=O)C1=Cc2ccc(-c3cncnc3)cc2N=C(N)C1
InChIInChI=1S/C22H26N6O3/c1-2-7-28(8-3-6-26-22(30)31)21(29)17-9-16-5-4-15(18-12-24-14-25-13-18)10-19(16)27-20(23)11-17/h4-5,9-10,12-14,26H,2-3,6-8,11H2,1H3,(H2,23,27)(H,30,31)
InChIKeyFMZSAXZQDXKCSP-UHFFFAOYSA-N
XLogP2.82
TPSA133.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-8-(4-hydroxyphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 51034180
2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid
CID 50943463
2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide
CID 131968950
3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid
CID 90348231
2-amino-8-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 126712959
2-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]ethylcarbamic acid;2,2,2-trifluoroacetic acid
CID 139570143
2-amino-N-(3-aminopropyl)-N-propyl-8-(3-sulfanylphenyl)-3H-1-benzazepine-4-carboxamide
CID 155406701
2-amino-8-(3-methylsulfinylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 126696191
2-amino-N-(3-hydroxypropyl)-N-propyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepine-4-carboxamide
CID 51033411
benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
CID 50943618
2-amino-8-N-methyl-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
CID 139538112
2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetic acid;benzyl benzoate
CID 158838903

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-8-pyrimidin-5-yl-3H-1-benzazepine-4-carbonyl)-propylamino]propylcarbamic acid?
The IUPAC name of 3-[(2-amino-8-pyrimidin-5-yl-3H-1-benzazepine-4-carbonyl)-propylamino]propylcarbamic acid (CID 174186549) is 3-[(2-amino-8-pyrimidin-5-yl-3H-1-benzazepine-4-carbonyl)-propylamino]propylcarbamic acid.
What is the SMILES notation for 3-[(2-amino-8-pyrimidin-5-yl-3H-1-benzazepine-4-carbonyl)-propylamino]propylcarbamic acid?
The canonical SMILES for 3-[(2-amino-8-pyrimidin-5-yl-3H-1-benzazepine-4-carbonyl)-propylamino]propylcarbamic acid is CCCN(CCCNC(=O)O)C(=O)C1=Cc2ccc(-c3cncnc3)cc2N=C(N)C1.
What is the InChIKey of 3-[(2-amino-8-pyrimidin-5-yl-3H-1-benzazepine-4-carbonyl)-propylamino]propylcarbamic acid?
The InChIKey is FMZSAXZQDXKCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-2-7-28(8-3-6-26-22(30)31)21(29)17-9-16-5-4-15(18-12-24-14-25-13-18)10-19(16)27-20(23)11-17/h4-5,9-10,12-14,26H,2-3,6-8,11H2,1H3,(H2,23,27)(H,30,31).
What are the key properties of 3-[(2-amino-8-pyrimidin-5-yl-3H-1-benzazepine-4-carbonyl)-propylamino]propylcarbamic acid?
3-[(2-amino-8-pyrimidin-5-yl-3H-1-benzazepine-4-carbonyl)-propylamino]propylcarbamic acid has a molecular weight of 422.49 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-8-pyrimidin-5-yl-3H-1-benzazepine-4-carbonyl)-propylamino]propylcarbamic acid is sourced from PubChem (CID 174186549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).