N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide

C27H28N6O — CID 87795824

IUPACN-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1Nc1ncc(-c2cccnc2)[nH]1
InChIInChI=1S/C27H28N6O/c1-19-6-11-23(15-24(19)31-27-29-17-25(32-27)22-5-4-12-28-16-22)30-26(34)21-9-7-20(8-10-21)18-33-13-2-3-14-33/h4-12,15-17H,2-3,13-14,18H2,1H3,(H,30,34)(H2,29,31,32)
InChIKeyPXZMIHOJZWDSKM-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.37
Rot. Bonds7

About N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide

N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide (PubChem CID 87795824) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide
PubChem CID87795824
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC NameN-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1Nc1ncc(-c2cccnc2)[nH]1
InChIInChI=1S/C27H28N6O/c1-19-6-11-23(15-24(19)31-27-29-17-25(32-27)22-5-4-12-28-16-22)30-26(34)21-9-7-20(8-10-21)18-33-13-2-3-14-33/h4-12,15-17H,2-3,13-14,18H2,1H3,(H,30,34)(H2,29,31,32)
InChIKeyPXZMIHOJZWDSKM-UHFFFAOYSA-N
XLogP5.37
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]acetamide
CID 24971059
methane;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 66715616
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;molecular hydrogen
CID 157040347
methanesulfonic acid;N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide
CID 10188302
methanesulfonic acid;4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 86595339
N-[4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)phenyl]-4-(piperidin-1-ylmethyl)benzamide
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N-[3-[(3-ethenyl-4-pyridin-3-yl-2-pyridinyl)amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 123822024
N-[4-(dideuteriomethyl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide
CID 87501690
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;1-oxidopiperidin-1-ium
CID 155885551
guanidine;methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrochloride
CID 173080648
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]methyl]benzamide
CID 44816728

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide (CID 87795824) is N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1Nc1ncc(-c2cccnc2)[nH]1.
What is the InChIKey of N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide?
The InChIKey is PXZMIHOJZWDSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-19-6-11-23(15-24(19)31-27-29-17-25(32-27)22-5-4-12-28-16-22)30-26(34)21-9-7-20(8-10-21)18-33-13-2-3-14-33/h4-12,15-17H,2-3,13-14,18H2,1H3,(H,30,34)(H2,29,31,32).
What are the key properties of N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide?
N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide has a molecular weight of 452.56 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)amino]phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide is sourced from PubChem (CID 87795824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).