N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide

C24H25ClN6O — CID 118354491

IUPACN-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)ncc2Cl)c1
InChIInChI=1S/C24H25ClN6O/c1-3-22(32)27-18-7-4-6-17(14-18)23-21(25)16-26-24(29-23)28-19-8-5-9-20(15-19)31-12-10-30(2)11-13-31/h3-9,14-16H,1,10-13H2,2H3,(H,27,32)(H,26,28,29)
InChIKeyAZIQDLCGMMUYSQ-UHFFFAOYSA-N
MW448.96 g/mol
LogP4.42
Rot. Bonds6

About N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide

N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 118354491) has the molecular formula C24H25ClN6O and a molecular weight of 448.96 g/mol. Its IUPAC name is N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
PubChem CID118354491
Molecular FormulaC24H25ClN6O
Molecular Weight448.96 g/mol
Exact Mass448.18
IUPAC NameN-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)ncc2Cl)c1
InChIInChI=1S/C24H25ClN6O/c1-3-22(32)27-18-7-4-6-17(14-18)23-21(25)16-26-24(29-23)28-19-8-5-9-20(15-19)31-12-10-30(2)11-13-31/h3-9,14-16H,1,10-13H2,2H3,(H,27,32)(H,26,28,29)
InChIKeyAZIQDLCGMMUYSQ-UHFFFAOYSA-N
XLogP4.42
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide
CID 154987256
N-[3-[2-[3-(4-iodopiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 154987292
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361754
N-[3-[5-chloro-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361445
N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]-2-[1-methyl-4-[3-[[4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]prop-2-enamide
CID 134511887
N-[3-[5-chloro-2-[3-[3-[4-(3-methoxypropyl)piperazin-1-yl]propylamino]anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 154987294
N-[3-[5-chloro-2-[2-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 154985414
8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
CID 162105137
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 122475454
1-[2-chloro-5-[5-chloro-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158025454
N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-6-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361564
N-[4-chloro-3-[2-(3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361394

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide (CID 118354491) is N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)ncc2Cl)c1.
What is the InChIKey of N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is AZIQDLCGMMUYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O/c1-3-22(32)27-18-7-4-6-17(14-18)23-21(25)16-26-24(29-23)28-19-8-5-9-20(15-19)31-12-10-30(2)11-13-31/h3-9,14-16H,1,10-13H2,2H3,(H,27,32)(H,26,28,29).
What are the key properties of N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide?
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 448.96 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118354491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).