N-[2-methyl-5-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrol-3-yl]phenyl]prop-2-enamide

C24H27N5O — CID 156697202

IUPACN-[2-methyl-5-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrol-3-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cc[nH]c2-c2ccnc(N3CCN(C)CC3)c2)ccc1C
InChIInChI=1S/C24H27N5O/c1-4-23(30)27-21-15-18(6-5-17(21)2)20-8-10-26-24(20)19-7-9-25-22(16-19)29-13-11-28(3)12-14-29/h4-10,15-16,26H,1,11-14H2,2-3H3,(H,27,30)
InChIKeyYRZHTKLJWOQHQM-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.93
Rot. Bonds5

About N-[2-methyl-5-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrol-3-yl]phenyl]prop-2-enamide

N-[2-methyl-5-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrol-3-yl]phenyl]prop-2-enamide (PubChem CID 156697202) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[2-methyl-5-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrol-3-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-methyl-5-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrol-3-yl]phenyl]prop-2-enamide
PubChem CID156697202
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC NameN-[2-methyl-5-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrol-3-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cc[nH]c2-c2ccnc(N3CCN(C)CC3)c2)ccc1C
InChIInChI=1S/C24H27N5O/c1-4-23(30)27-21-15-18(6-5-17(21)2)20-8-10-26-24(20)19-7-9-25-22(16-19)29-13-11-28(3)12-14-29/h4-10,15-16,26H,1,11-14H2,2-3H3,(H,27,30)
InChIKeyYRZHTKLJWOQHQM-UHFFFAOYSA-N
XLogP3.93
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-methyl-5-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
CID 146401353
N-[5-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrol-3-yl]-2-methylphenyl]prop-2-enamide
CID 175107529
N-[5-[4-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 146401406
2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146401483
1-[5-[4-chloro-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]but-3-en-2-one
CID 167555392
N-[5-[5-(1,5-dimethylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide;molecular hydrogen
CID 156833860
N-[5-[4-methoxy-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 146401429
N-[5-[4-chloro-5-(1-ethylimidazol-4-yl)-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 156759691
N-[5-[5-(1-cyclopropylpyrazol-4-yl)-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 156759699
N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]prop-2-enamide
CID 25269851
propan-2-yl 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 146405406
N-[5-[5-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
CID 156833881

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrol-3-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-methyl-5-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrol-3-yl]phenyl]prop-2-enamide (CID 156697202) is N-[2-methyl-5-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrol-3-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-methyl-5-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrol-3-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-methyl-5-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrol-3-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2cc[nH]c2-c2ccnc(N3CCN(C)CC3)c2)ccc1C.
What is the InChIKey of N-[2-methyl-5-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrol-3-yl]phenyl]prop-2-enamide?
The InChIKey is YRZHTKLJWOQHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-4-23(30)27-21-15-18(6-5-17(21)2)20-8-10-26-24(20)19-7-9-25-22(16-19)29-13-11-28(3)12-14-29/h4-10,15-16,26H,1,11-14H2,2-3H3,(H,27,30).
What are the key properties of N-[2-methyl-5-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrol-3-yl]phenyl]prop-2-enamide?
N-[2-methyl-5-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrol-3-yl]phenyl]prop-2-enamide has a molecular weight of 401.51 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-pyrrol-3-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 156697202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).