N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide

C26H25ClF2N8O — CID 163281256

IUPACN-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(CCN(C)C)c3)ncc2-c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C26H25ClF2N8O/c1-4-24(38)32-17-6-8-22(29)23(12-17)34-25-19(16-5-7-21(28)20(27)11-16)14-30-26(35-25)33-18-13-31-37(15-18)10-9-36(2)3/h4-8,11-15H,1,9-10H2,2-3H3,(H,32,38)(H2,30,33,34,35)
InChIKeyQQFJPCJMARJQNG-UHFFFAOYSA-N
MW538.99 g/mol
LogP5.45
Rot. Bonds10

About N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide

N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide (PubChem CID 163281256) has the molecular formula C26H25ClF2N8O and a molecular weight of 538.99 g/mol. Its IUPAC name is N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
PubChem CID163281256
Molecular FormulaC26H25ClF2N8O
Molecular Weight538.99 g/mol
Exact Mass538.18
IUPAC NameN-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(CCN(C)C)c3)ncc2-c2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C26H25ClF2N8O/c1-4-24(38)32-17-6-8-22(29)23(12-17)34-25-19(16-5-7-21(28)20(27)11-16)14-30-26(35-25)33-18-13-31-37(15-18)10-9-36(2)3/h4-8,11-15H,1,9-10H2,2-3H3,(H,32,38)(H2,30,33,34,35)
InChIKeyQQFJPCJMARJQNG-UHFFFAOYSA-N
XLogP5.45
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.99
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide (CID 163281256) is N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(Nc2nc(Nc3cnn(CCN(C)C)c3)ncc2-c2ccc(F)c(Cl)c2)c1.
What is the InChIKey of N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?
The InChIKey is QQFJPCJMARJQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N8O/c1-4-24(38)32-17-6-8-22(29)23(12-17)34-25-19(16-5-7-21(28)20(27)11-16)14-30-26(35-25)33-18-13-31-37(15-18)10-9-36(2)3/h4-8,11-15H,1,9-10H2,2-3H3,(H,32,38)(H2,30,33,34,35).
What are the key properties of N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide?
N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide has a molecular weight of 538.99 g/mol, XLogP of 5.45, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(3-chloro-4-fluorophenyl)-2-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]-4-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 163281256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).