4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-naphthalen-2-ylbenzamide

C26H22N6O2 — CID 58826538

IUPAC4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-naphthalen-2-ylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1NC(=O)N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C26H22N6O2/c1-16-7-8-19(25(33)30-20-10-9-17-5-3-4-6-18(17)13-20)14-22(16)31-26(34)32(2)24-21-11-12-27-23(21)28-15-29-24/h3-15H,1-2H3,(H,30,33)(H,31,34)(H,27,28,29)
InChIKeyARHWMZHTSKZFED-UHFFFAOYSA-N
MW450.50 g/mol
LogP5.34
Rot. Bonds4

About 4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-naphthalen-2-ylbenzamide

4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-naphthalen-2-ylbenzamide (PubChem CID 58826538) has the molecular formula C26H22N6O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is 4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-naphthalen-2-ylbenzamide.

Molecular Properties

Compound Name4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-naphthalen-2-ylbenzamide
PubChem CID58826538
Molecular FormulaC26H22N6O2
Molecular Weight450.50 g/mol
Exact Mass450.18
IUPAC Name4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-naphthalen-2-ylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1NC(=O)N(C)c1ncnc2[nH]ccc12
InChIInChI=1S/C26H22N6O2/c1-16-7-8-19(25(33)30-20-10-9-17-5-3-4-6-18(17)13-20)14-22(16)31-26(34)32(2)24-21-11-12-27-23(21)28-15-29-24/h3-15H,1-2H3,(H,30,33)(H,31,34)(H,27,28,29)
InChIKeyARHWMZHTSKZFED-UHFFFAOYSA-N
XLogP5.34
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-(3-methyl-4-propan-2-ylphenyl)-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 157169707
4-methyl-N-phenyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide
CID 155548916
3-[[(6-aminopyrimidin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-phenylbenzamide
CID 143416898
N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide;4-methyl-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]benzamide
CID 157458826
N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 15952005
N-(5-amino-2-methylphenyl)naphthalene-2-carboxamide
CID 16773401
N-(3-benzamido-4-methylphenyl)quinoline-7-carboxamide
CID 58842913
N-[4-methyl-3-[[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 130321808
N-[4-(naphthalene-2-carbonylamino)phenyl]naphthalene-2-carboxamide
CID 5120135
2-hydrazinyl-N-naphthalen-2-ylpyridine-4-carboxamide
CID 62248189
N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 134271243
4-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155137949

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-naphthalen-2-ylbenzamide?
The IUPAC name of 4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-naphthalen-2-ylbenzamide (CID 58826538) is 4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-naphthalen-2-ylbenzamide.
What is the SMILES notation for 4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-naphthalen-2-ylbenzamide?
The canonical SMILES for 4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-naphthalen-2-ylbenzamide is Cc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1NC(=O)N(C)c1ncnc2[nH]ccc12.
What is the InChIKey of 4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-naphthalen-2-ylbenzamide?
The InChIKey is ARHWMZHTSKZFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2/c1-16-7-8-19(25(33)30-20-10-9-17-5-3-4-6-18(17)13-20)14-22(16)31-26(34)32(2)24-21-11-12-27-23(21)28-15-29-24/h3-15H,1-2H3,(H,30,33)(H,31,34)(H,27,28,29).
What are the key properties of 4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-naphthalen-2-ylbenzamide?
4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-naphthalen-2-ylbenzamide has a molecular weight of 450.50 g/mol, XLogP of 5.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-naphthalen-2-ylbenzamide is sourced from PubChem (CID 58826538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).