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

C30H38ClN7O2 — CID 154987294

IUPACN-[3-[5-chloro-2-[3-[3-[4-(3-methoxypropyl)piperazin-1-yl]propylamino]anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(Nc3cccc(NCCCN4CCN(CCCOC)CC4)c3)ncc2Cl)c1
InChIInChI=1S/C30H38ClN7O2/c1-3-28(39)34-25-10-4-8-23(20-25)29-27(31)22-33-30(36-29)35-26-11-5-9-24(21-26)32-12-6-13-37-15-17-38(18-16-37)14-7-19-40-2/h3-5,8-11,20-22,32H,1,6-7,12-19H2,2H3,(H,34,39)(H,33,35,36)
InChIKeyTVACHWBFSJJPFG-UHFFFAOYSA-N
MW564.13 g/mol
LogP5.12
Rot. Bonds14

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

N-[3-[5-chloro-2-[3-[3-[4-(3-methoxypropyl)piperazin-1-yl]propylamino]anilino]pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 154987294) has the molecular formula C30H38ClN7O2 and a molecular weight of 564.13 g/mol. Its IUPAC name is N-[3-[5-chloro-2-[3-[3-[4-(3-methoxypropyl)piperazin-1-yl]propylamino]anilino]pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-[3-[3-[4-(3-methoxypropyl)piperazin-1-yl]propylamino]anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
PubChem CID154987294
Molecular FormulaC30H38ClN7O2
Molecular Weight564.13 g/mol
Exact Mass563.28
IUPAC NameN-[3-[5-chloro-2-[3-[3-[4-(3-methoxypropyl)piperazin-1-yl]propylamino]anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(Nc3cccc(NCCCN4CCN(CCCOC)CC4)c3)ncc2Cl)c1
InChIInChI=1S/C30H38ClN7O2/c1-3-28(39)34-25-10-4-8-23(20-25)29-27(31)22-33-30(36-29)35-26-11-5-9-24(21-26)32-12-6-13-37-15-17-38(18-16-37)14-7-19-40-2/h3-5,8-11,20-22,32H,1,6-7,12-19H2,2H3,(H,34,39)(H,33,35,36)
InChIKeyTVACHWBFSJJPFG-UHFFFAOYSA-N
XLogP5.12
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.13
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[5-chloro-2-[3-[3-[4-(3-methoxypropyl)piperazin-1-yl]propylamino]anilino]pyrimidin-4-yl]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-[3-(4-methylpiperidin-1-yl)propoxy]phenyl] dihydrogen phosphate
CID 118361676
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118354491
1-[3-[5-chloro-2-[3-(4-methylpiperidin-1-yl)anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[5-chloro-2-[3-[3-(4-methylpiperidin-1-yl)propylamino]anilino]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 160680317
[3-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-(3-morpholin-4-ylpropoxy)phenoxy]-1-dihydroxyphosphanyl-3-oxopropyl]phosphonic acid
CID 144601968
N-[3-[5-chloro-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361445
[5-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate
CID 118595902
N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]imidazo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide
CID 122616637
N-[3-[[2-[4-chloro-3-(2-hydroxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 143919301
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide
CID 154987256
N-[3-[[4-(3-but-3-enoxyphenyl)-5-chloropyrimidin-2-yl]amino]-5-[[ethyl(methyl)amino]methyl]phenyl]-3-(prop-2-enoylamino)benzamide
CID 138650505
N-[3-[5-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]triazolo[1,5-c]pyrimidin-3-yl]phenyl]prop-2-enamide
CID 122475201
N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174624

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-[3-[3-[4-(3-methoxypropyl)piperazin-1-yl]propylamino]anilino]pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-chloro-2-[3-[3-[4-(3-methoxypropyl)piperazin-1-yl]propylamino]anilino]pyrimidin-4-yl]phenyl]prop-2-enamide (CID 154987294) is N-[3-[5-chloro-2-[3-[3-[4-(3-methoxypropyl)piperazin-1-yl]propylamino]anilino]pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-chloro-2-[3-[3-[4-(3-methoxypropyl)piperazin-1-yl]propylamino]anilino]pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-chloro-2-[3-[3-[4-(3-methoxypropyl)piperazin-1-yl]propylamino]anilino]pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc(Nc3cccc(NCCCN4CCN(CCCOC)CC4)c3)ncc2Cl)c1.
What is the InChIKey of N-[3-[5-chloro-2-[3-[3-[4-(3-methoxypropyl)piperazin-1-yl]propylamino]anilino]pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is TVACHWBFSJJPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN7O2/c1-3-28(39)34-25-10-4-8-23(20-25)29-27(31)22-33-30(36-29)35-26-11-5-9-24(21-26)32-12-6-13-37-15-17-38(18-16-37)14-7-19-40-2/h3-5,8-11,20-22,32H,1,6-7,12-19H2,2H3,(H,34,39)(H,33,35,36).
What are the key properties of N-[3-[5-chloro-2-[3-[3-[4-(3-methoxypropyl)piperazin-1-yl]propylamino]anilino]pyrimidin-4-yl]phenyl]prop-2-enamide?
N-[3-[5-chloro-2-[3-[3-[4-(3-methoxypropyl)piperazin-1-yl]propylamino]anilino]pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 564.13 g/mol, XLogP of 5.12, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-[3-[3-[4-(3-methoxypropyl)piperazin-1-yl]propylamino]anilino]pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 154987294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).