4-methyl-N-phenyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide

C24H21N5O2 — CID 155548916

IUPAC4-methyl-N-phenyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C24H21N5O2/c1-15-7-8-16(22(30)28-17-5-3-2-4-6-17)13-19(15)29-23(31)24(10-11-24)20-18-9-12-25-21(18)27-14-26-20/h2-9,12-14H,10-11H2,1H3,(H,28,30)(H,29,31)(H,25,26,27)
InChIKeySHIWIQYWTPQUEN-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.19
Rot. Bonds5

About 4-methyl-N-phenyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide

4-methyl-N-phenyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 155548916) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 4-methyl-N-phenyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-phenyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide
PubChem CID155548916
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name4-methyl-N-phenyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C24H21N5O2/c1-15-7-8-16(22(30)28-17-5-3-2-4-6-17)13-19(15)29-23(31)24(10-11-24)20-18-9-12-25-21(18)27-14-26-20/h2-9,12-14H,10-11H2,1H3,(H,28,30)(H,29,31)(H,25,26,27)
InChIKeySHIWIQYWTPQUEN-UHFFFAOYSA-N
XLogP4.19
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylphenyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropane-1-carboxamide
CID 155557982
4-methyl-3-[[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)carbamoyl]amino]-N-naphthalen-2-ylbenzamide
CID 58826538
3-[[(6-aminopyrimidin-4-yl)-methylcarbamoyl]amino]-4-methyl-N-phenylbenzamide
CID 143416898
4-methyl-3-(2-methylpropanoylamino)-N-phenylbenzamide
CID 86977710
4-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155137949
N-[4-methyl-3-[[2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)acetyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 15952005
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
N-[2-methyl-5-(phenylcarbamoyl)phenyl]pyrazine-2-carboxamide
CID 87001470
3-[[2-(cyclopropylmethylamino)acetyl]amino]-4-methyl-N-phenylbenzamide;hydrochloride
CID 119712027
3-benzamido-4-methyl-N-[4-(propanoylamino)phenyl]benzamide
CID 55788298
3-[[2-(2-methoxyethylamino)acetyl]amino]-4-methyl-N-phenylbenzamide
CID 119712036
3-[[2-(4-bromoanilino)-2-oxoethyl]amino]-4-methyl-N-phenylbenzamide
CID 52703646

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-phenyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide?
The IUPAC name of 4-methyl-N-phenyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide (CID 155548916) is 4-methyl-N-phenyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide.
What is the SMILES notation for 4-methyl-N-phenyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide?
The canonical SMILES for 4-methyl-N-phenyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide is Cc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 4-methyl-N-phenyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide?
The InChIKey is SHIWIQYWTPQUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c1-15-7-8-16(22(30)28-17-5-3-2-4-6-17)13-19(15)29-23(31)24(10-11-24)20-18-9-12-25-21(18)27-14-26-20/h2-9,12-14H,10-11H2,1H3,(H,28,30)(H,29,31)(H,25,26,27).
What are the key properties of 4-methyl-N-phenyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide?
4-methyl-N-phenyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 411.47 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-phenyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 155548916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).