N-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethynyl]pyridin-4-amine

C21H22ClN5 — CID 171614209

IUPACN-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethynyl]pyridin-4-amine
SMILESCN(C)Cc1ccc(CN(Cl)c2ccncc2C#Cc2cnn(C)c2)cc1
InChIInChI=1S/C21H22ClN5/c1-25(2)14-17-4-6-18(7-5-17)16-27(22)21-10-11-23-13-20(21)9-8-19-12-24-26(3)15-19/h4-7,10-13,15H,14,16H2,1-3H3
InChIKeyHXBBQDJFIHOUOV-UHFFFAOYSA-N
MW379.90 g/mol
LogP3.44
Rot. Bonds5

About N-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethynyl]pyridin-4-amine

N-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethynyl]pyridin-4-amine (PubChem CID 171614209) has the molecular formula C21H22ClN5 and a molecular weight of 379.90 g/mol. Its IUPAC name is N-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethynyl]pyridin-4-amine.

Molecular Properties

Compound NameN-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethynyl]pyridin-4-amine
PubChem CID171614209
Molecular FormulaC21H22ClN5
Molecular Weight379.90 g/mol
Exact Mass379.16
IUPAC NameN-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethynyl]pyridin-4-amine
SMILESCN(C)Cc1ccc(CN(Cl)c2ccncc2C#Cc2cnn(C)c2)cc1
InChIInChI=1S/C21H22ClN5/c1-25(2)14-17-4-6-18(7-5-17)16-27(22)21-10-11-23-13-20(21)9-8-19-12-24-26(3)15-19/h4-7,10-13,15H,14,16H2,1-3H3
InChIKeyHXBBQDJFIHOUOV-UHFFFAOYSA-N
XLogP3.44
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.90
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-chloro-3-[2-(1-methylpyrazol-4-yl)ethynyl]-N-propan-2-ylpyridin-4-amine
CID 171614188
4-N-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3,4-diamine
CID 61438479
3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-4-carbothioamide
CID 113269580
3-(aminomethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyridin-4-amine
CID 81246090
8-N-methyl-8-N-[(1-methylpyrazol-4-yl)methyl]isoquinoline-5,8-diamine
CID 103137557
3-(1-methylpyrazol-4-yl)prop-2-yn-1-amine
CID 60801843
1-(4-fluorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 22196060
N,N-dimethyl-1-[4-[4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]methanamine
CID 46885677
N-[(2S)-2-hydroxy-3-phenylpropyl]-N,6-dimethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide
CID 167466536
N-[(4-chlorophenyl)methyl]-N,1-dimethylpyrazole-4-carboxamide
CID 86908026
N,N-dimethyl-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]aniline
CID 75402177
[4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]methanamine
CID 61438389

Frequently Asked Questions

What is the IUPAC name of N-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethynyl]pyridin-4-amine?
The IUPAC name of N-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethynyl]pyridin-4-amine (CID 171614209) is N-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethynyl]pyridin-4-amine.
What is the SMILES notation for N-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethynyl]pyridin-4-amine?
The canonical SMILES for N-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethynyl]pyridin-4-amine is CN(C)Cc1ccc(CN(Cl)c2ccncc2C#Cc2cnn(C)c2)cc1.
What is the InChIKey of N-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethynyl]pyridin-4-amine?
The InChIKey is HXBBQDJFIHOUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5/c1-25(2)14-17-4-6-18(7-5-17)16-27(22)21-10-11-23-13-20(21)9-8-19-12-24-26(3)15-19/h4-7,10-13,15H,14,16H2,1-3H3.
What are the key properties of N-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethynyl]pyridin-4-amine?
N-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethynyl]pyridin-4-amine has a molecular weight of 379.90 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethynyl]pyridin-4-amine is sourced from PubChem (CID 171614209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).