N-benzyl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]benzamide

C24H20N6O — CID 57477916

IUPACN-benzyl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]benzamide
SMILESO=C(NCc1ccccc1)c1cccc(Cn2cc(-c3ncnc4[nH]ccc34)cn2)c1
InChIInChI=1S/C24H20N6O/c31-24(26-12-17-5-2-1-3-6-17)19-8-4-7-18(11-19)14-30-15-20(13-29-30)22-21-9-10-25-23(21)28-16-27-22/h1-11,13,15-16H,12,14H2,(H,26,31)(H,25,27,28)
InChIKeyGDHMVKHWWIRWGW-UHFFFAOYSA-N
MW408.47 g/mol
LogP3.80
Rot. Bonds6

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

N-benzyl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]benzamide (PubChem CID 57477916) has the molecular formula C24H20N6O and a molecular weight of 408.47 g/mol. Its IUPAC name is N-benzyl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-benzyl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]benzamide
PubChem CID57477916
Molecular FormulaC24H20N6O
Molecular Weight408.47 g/mol
Exact Mass408.17
IUPAC NameN-benzyl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]benzamide
SMILESO=C(NCc1ccccc1)c1cccc(Cn2cc(-c3ncnc4[nH]ccc34)cn2)c1
InChIInChI=1S/C24H20N6O/c31-24(26-12-17-5-2-1-3-6-17)19-8-4-7-18(11-19)14-30-15-20(13-29-30)22-21-9-10-25-23(21)28-16-27-22/h1-11,13,15-16H,12,14H2,(H,26,31)(H,25,27,28)
InChIKeyGDHMVKHWWIRWGW-UHFFFAOYSA-N
XLogP3.80
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanamide
CID 57477866
N-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-4-(trifluoromethyl)benzamide
CID 118139095
4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentan-2-one
CID 66597305
2-amino-N-[[4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]acetamide
CID 90071324
3-[(4-bromopyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 19290716
1-benzyl-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide
CID 86996216
3-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxamide
CID 68651367
3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxylic acid
CID 68650248
N-[(4-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46394848
molecular hydrogen;N-propan-2-yl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanamide
CID 158613024
N-benzyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzenesulfonamide
CID 117078224
N-[[3-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-2-hydroxyacetamide
CID 90028027

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]benzamide?
The IUPAC name of N-benzyl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]benzamide (CID 57477916) is N-benzyl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]benzamide.
What is the SMILES notation for N-benzyl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]benzamide?
The canonical SMILES for N-benzyl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]benzamide is O=C(NCc1ccccc1)c1cccc(Cn2cc(-c3ncnc4[nH]ccc34)cn2)c1.
What is the InChIKey of N-benzyl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]benzamide?
The InChIKey is GDHMVKHWWIRWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O/c31-24(26-12-17-5-2-1-3-6-17)19-8-4-7-18(11-19)14-30-15-20(13-29-30)22-21-9-10-25-23(21)28-16-27-22/h1-11,13,15-16H,12,14H2,(H,26,31)(H,25,27,28).
What are the key properties of N-benzyl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]benzamide?
N-benzyl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]benzamide has a molecular weight of 408.47 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]benzamide is sourced from PubChem (CID 57477916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).