3-amino-N-[3-[[5-fluoro-4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide

C26H21FN6O2 — CID 139423203

IUPAC3-amino-N-[3-[[5-fluoro-4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide
SMILESCOc1cccc2c1ccn2-c1nc(Nc2cccc(NC(=O)c3cccc(N)c3)c2)ncc1F
InChIInChI=1S/C26H21FN6O2/c1-35-23-10-4-9-22-20(23)11-12-33(22)24-21(27)15-29-26(32-24)31-19-8-3-7-18(14-19)30-25(34)16-5-2-6-17(28)13-16/h2-15H,28H2,1H3,(H,30,34)(H,29,31,32)
InChIKeyWKDDAYYFPXOIEO-UHFFFAOYSA-N
MW468.49 g/mol
LogP5.15
Rot. Bonds6

About 3-amino-N-[3-[[5-fluoro-4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide

3-amino-N-[3-[[5-fluoro-4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 139423203) has the molecular formula C26H21FN6O2 and a molecular weight of 468.49 g/mol. Its IUPAC name is 3-amino-N-[3-[[5-fluoro-4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-amino-N-[3-[[5-fluoro-4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide
PubChem CID139423203
Molecular FormulaC26H21FN6O2
Molecular Weight468.49 g/mol
Exact Mass468.17
IUPAC Name3-amino-N-[3-[[5-fluoro-4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide
SMILESCOc1cccc2c1ccn2-c1nc(Nc2cccc(NC(=O)c3cccc(N)c3)c2)ncc1F
InChIInChI=1S/C26H21FN6O2/c1-35-23-10-4-9-22-20(23)11-12-33(22)24-21(27)15-29-26(32-24)31-19-8-3-7-18(14-19)30-25(34)16-5-2-6-17(28)13-16/h2-15H,28H2,1H3,(H,30,34)(H,29,31,32)
InChIKeyWKDDAYYFPXOIEO-UHFFFAOYSA-N
XLogP5.15
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.49
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 139423019
N-(3,4-dimethoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide
CID 50826559
methyl N-[3-[(3-aminobenzoyl)amino]phenyl]carbamate
CID 60927753
4-N-(3-aminophenyl)-5-fluoro-2-N-(3-fluoro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 139565423
N-(3-chloro-4-methoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide
CID 50826642
3-amino-N-[3-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide
CID 157042720
4-N-(3-aminophenyl)-5-fluoro-2-N-(3-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 22060410
2-(4-fluoroanilino)-N-(3-methoxyphenyl)pyrimidine-5-carboxamide
CID 109268538
N-(3,4-dimethoxyphenyl)-3-[[5-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide
CID 50826585
methyl 3-[[5-[(3-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109269515
N-(3-aminophenyl)-3-hydroxy-4-methoxybenzamide
CID 79726483
3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 22060808

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[[5-fluoro-4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide?
The IUPAC name of 3-amino-N-[3-[[5-fluoro-4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide (CID 139423203) is 3-amino-N-[3-[[5-fluoro-4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for 3-amino-N-[3-[[5-fluoro-4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide?
The canonical SMILES for 3-amino-N-[3-[[5-fluoro-4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide is COc1cccc2c1ccn2-c1nc(Nc2cccc(NC(=O)c3cccc(N)c3)c2)ncc1F.
What is the InChIKey of 3-amino-N-[3-[[5-fluoro-4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide?
The InChIKey is WKDDAYYFPXOIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O2/c1-35-23-10-4-9-22-20(23)11-12-33(22)24-21(27)15-29-26(32-24)31-19-8-3-7-18(14-19)30-25(34)16-5-2-6-17(28)13-16/h2-15H,28H2,1H3,(H,30,34)(H,29,31,32).
What are the key properties of 3-amino-N-[3-[[5-fluoro-4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide?
3-amino-N-[3-[[5-fluoro-4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 468.49 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[[5-fluoro-4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 139423203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).