4-[2-(benzylamino)pyrimidin-5-yl]-1-methyl-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

C23H22N6O — CID 97443116

IUPAC4-[2-(benzylamino)pyrimidin-5-yl]-1-methyl-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESCn1cc(-c2cnc(NCc3ccccc3)nc2)cc1C(=O)NCc1ccncc1
InChIInChI=1S/C23H22N6O/c1-29-16-19(11-21(29)22(30)25-12-18-7-9-24-10-8-18)20-14-27-23(28-15-20)26-13-17-5-3-2-4-6-17/h2-11,14-16H,12-13H2,1H3,(H,25,30)(H,26,27,28)
InChIKeyHJQTXNFTDUSVGY-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.42
Rot. Bonds7

About 4-[2-(benzylamino)pyrimidin-5-yl]-1-methyl-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

4-[2-(benzylamino)pyrimidin-5-yl]-1-methyl-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 97443116) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 4-[2-(benzylamino)pyrimidin-5-yl]-1-methyl-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-(benzylamino)pyrimidin-5-yl]-1-methyl-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
PubChem CID97443116
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name4-[2-(benzylamino)pyrimidin-5-yl]-1-methyl-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESCn1cc(-c2cnc(NCc3ccccc3)nc2)cc1C(=O)NCc1ccncc1
InChIInChI=1S/C23H22N6O/c1-29-16-19(11-21(29)22(30)25-12-18-7-9-24-10-8-18)20-14-27-23(28-15-20)26-13-17-5-3-2-4-6-17/h2-11,14-16H,12-13H2,1H3,(H,25,30)(H,26,27,28)
InChIKeyHJQTXNFTDUSVGY-UHFFFAOYSA-N
XLogP3.42
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(benzylamino)pyrimidin-5-yl]-1-methyl-N-propylpyrrole-2-carboxamide
CID 97443112
4-amino-1-methyl-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 43643164
N-[(4-fluorophenyl)methyl]-1-methyl-4-pyridin-4-ylpyrrole-2-carboxamide
CID 53159736
5-phenyl-N-(pyridin-4-ylmethyl)pyrimidin-2-amine
CID 3706833
N-benzyl-4-[2-(benzylamino)pyrimidin-5-yl]benzamide
CID 53108687
N-[(3,5-difluorophenyl)methyl]-1-methyl-4-pyridin-4-ylpyrrole-2-carboxamide
CID 53159740
N-[(3,4-dimethylphenyl)methyl]-1-methyl-4-pyridin-4-ylpyrrole-2-carboxamide
CID 71841020
4-(2-anilinopyrimidin-5-yl)-N-[(2,4-difluorophenyl)methyl]-1-methylpyrrole-2-carboxamide
CID 97361620
1-methyl-N-(2-phenylethyl)-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide
CID 97407332
2-[(3,4-dimethoxyphenyl)methylamino]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 109259114
N-benzyl-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 53087401
5-phenyl-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
CID 110683582

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzylamino)pyrimidin-5-yl]-1-methyl-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of 4-[2-(benzylamino)pyrimidin-5-yl]-1-methyl-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 97443116) is 4-[2-(benzylamino)pyrimidin-5-yl]-1-methyl-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-(benzylamino)pyrimidin-5-yl]-1-methyl-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-[2-(benzylamino)pyrimidin-5-yl]-1-methyl-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is Cn1cc(-c2cnc(NCc3ccccc3)nc2)cc1C(=O)NCc1ccncc1.
What is the InChIKey of 4-[2-(benzylamino)pyrimidin-5-yl]-1-methyl-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is HJQTXNFTDUSVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-29-16-19(11-21(29)22(30)25-12-18-7-9-24-10-8-18)20-14-27-23(28-15-20)26-13-17-5-3-2-4-6-17/h2-11,14-16H,12-13H2,1H3,(H,25,30)(H,26,27,28).
What are the key properties of 4-[2-(benzylamino)pyrimidin-5-yl]-1-methyl-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
4-[2-(benzylamino)pyrimidin-5-yl]-1-methyl-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzylamino)pyrimidin-5-yl]-1-methyl-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 97443116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).