2-[5-[(2R)-2-amino-3-(1-methylimidazol-2-yl)sulfanylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine

C26H27N7O3S — CID 69190372

IUPAC2-[5-[(2R)-2-amino-3-(1-methylimidazol-2-yl)sulfanylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
SMILESCOc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)CSc5nccn5C)c4)cc3c2cc1OC
InChIInChI=1S/C26H27N7O3S/c1-33-5-4-30-26(33)37-14-16(27)13-36-17-6-15(10-29-11-17)21-7-18-19-8-23(34-2)24(35-3)9-22(19)31-12-20(18)25(28)32-21/h4-12,16H,13-14,27H2,1-3H3,(H2,28,32)/t16-/m1/s1
InChIKeyBLLDWRMTIAYCIH-MRXNPFEDSA-N
MW517.62 g/mol
LogP3.68
Rot. Bonds9

About 2-[5-[(2R)-2-amino-3-(1-methylimidazol-2-yl)sulfanylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine

2-[5-[(2R)-2-amino-3-(1-methylimidazol-2-yl)sulfanylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine (PubChem CID 69190372) has the molecular formula C26H27N7O3S and a molecular weight of 517.62 g/mol. Its IUPAC name is 2-[5-[(2R)-2-amino-3-(1-methylimidazol-2-yl)sulfanylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine.

Molecular Properties

Compound Name2-[5-[(2R)-2-amino-3-(1-methylimidazol-2-yl)sulfanylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
PubChem CID69190372
Molecular FormulaC26H27N7O3S
Molecular Weight517.62 g/mol
Exact Mass517.19
IUPAC Name2-[5-[(2R)-2-amino-3-(1-methylimidazol-2-yl)sulfanylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
SMILESCOc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)CSc5nccn5C)c4)cc3c2cc1OC
InChIInChI=1S/C26H27N7O3S/c1-33-5-4-30-26(33)37-14-16(27)13-36-17-6-15(10-29-11-17)21-7-18-19-8-23(34-2)24(35-3)9-22(19)31-12-20(18)25(28)32-21/h4-12,16H,13-14,27H2,1-3H3,(H2,28,32)/t16-/m1/s1
InChIKeyBLLDWRMTIAYCIH-MRXNPFEDSA-N
XLogP3.68
TPSA136.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.62
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[5-[(2R)-2-amino-3-(1-methylimidazol-2-yl)sulfanylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2R)-2-amino-3-(1-methylimidazol-2-yl)sulfanylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?
The IUPAC name of 2-[5-[(2R)-2-amino-3-(1-methylimidazol-2-yl)sulfanylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine (CID 69190372) is 2-[5-[(2R)-2-amino-3-(1-methylimidazol-2-yl)sulfanylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine.
What is the SMILES notation for 2-[5-[(2R)-2-amino-3-(1-methylimidazol-2-yl)sulfanylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?
The canonical SMILES for 2-[5-[(2R)-2-amino-3-(1-methylimidazol-2-yl)sulfanylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine is COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)CSc5nccn5C)c4)cc3c2cc1OC.
What is the InChIKey of 2-[5-[(2R)-2-amino-3-(1-methylimidazol-2-yl)sulfanylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?
The InChIKey is BLLDWRMTIAYCIH-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H27N7O3S/c1-33-5-4-30-26(33)37-14-16(27)13-36-17-6-15(10-29-11-17)21-7-18-19-8-23(34-2)24(35-3)9-22(19)31-12-20(18)25(28)32-21/h4-12,16H,13-14,27H2,1-3H3,(H2,28,32)/t16-/m1/s1.
What are the key properties of 2-[5-[(2R)-2-amino-3-(1-methylimidazol-2-yl)sulfanylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?
2-[5-[(2R)-2-amino-3-(1-methylimidazol-2-yl)sulfanylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine has a molecular weight of 517.62 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2R)-2-amino-3-(1-methylimidazol-2-yl)sulfanylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine is sourced from PubChem (CID 69190372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).