N-[2-(4-ethylpiperazine-1-carbonyl)-5-[[5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]propanamide

C28H30F2N8O2 — CID 154967764

IUPACN-[2-(4-ethylpiperazine-1-carbonyl)-5-[[5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1cc(Nc2ncc(F)c(-c3cc(F)c4nn(C)cc4c3)n2)ccc1C(=O)N1CCN(CC)CC1
InChIInChI=1S/C28H30F2N8O2/c1-4-24(39)33-23-14-19(6-7-20(23)27(40)38-10-8-37(5-2)9-11-38)32-28-31-15-22(30)25(34-28)17-12-18-16-36(3)35-26(18)21(29)13-17/h6-7,12-16H,4-5,8-11H2,1-3H3,(H,33,39)(H,31,32,34)
InChIKeyJJSIBMHVTZSJRG-UHFFFAOYSA-N
MW548.60 g/mol
LogP4.18
Rot. Bonds7

About N-[2-(4-ethylpiperazine-1-carbonyl)-5-[[5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]propanamide

N-[2-(4-ethylpiperazine-1-carbonyl)-5-[[5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]propanamide (PubChem CID 154967764) has the molecular formula C28H30F2N8O2 and a molecular weight of 548.60 g/mol. Its IUPAC name is N-[2-(4-ethylpiperazine-1-carbonyl)-5-[[5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[2-(4-ethylpiperazine-1-carbonyl)-5-[[5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]propanamide
PubChem CID154967764
Molecular FormulaC28H30F2N8O2
Molecular Weight548.60 g/mol
Exact Mass548.25
IUPAC NameN-[2-(4-ethylpiperazine-1-carbonyl)-5-[[5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1cc(Nc2ncc(F)c(-c3cc(F)c4nn(C)cc4c3)n2)ccc1C(=O)N1CCN(CC)CC1
InChIInChI=1S/C28H30F2N8O2/c1-4-24(39)33-23-14-19(6-7-20(23)27(40)38-10-8-37(5-2)9-11-38)32-28-31-15-22(30)25(34-28)17-12-18-16-36(3)35-26(18)21(29)13-17/h6-7,12-16H,4-5,8-11H2,1-3H3,(H,33,39)(H,31,32,34)
InChIKeyJJSIBMHVTZSJRG-UHFFFAOYSA-N
XLogP4.18
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-(4-ethylpiperazine-1-carbonyl)-5-[[5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]propanamide 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

N-[2,5-diethoxy-4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-amine
CID 154967741
(4-ethylpiperazin-1-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridazin-3-yl]methanone
CID 118700841
[2-(3,4-difluoroanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302672
(4-ethylpiperazin-1-yl)-[5-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]methanone
CID 118700790
[4-(2,2-difluoroethyl)piperazin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
CID 118860111
3-[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methylpyridine-3-carbonyl]-1,4-diazepan-1-yl]propanenitrile
CID 134343864
4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid
CID 150861770
[2-(3,4-dimethylanilino)pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109254066
N-[4-[[5-(4-ethylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 109254112
[5-(3,4-difluoroanilino)-2-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 109186753
[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109326229
4-(3-cyclopropyl-2-ethyl-7-fluoroindazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
CID 118687704

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylpiperazine-1-carbonyl)-5-[[5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]propanamide?
The IUPAC name of N-[2-(4-ethylpiperazine-1-carbonyl)-5-[[5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]propanamide (CID 154967764) is N-[2-(4-ethylpiperazine-1-carbonyl)-5-[[5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]propanamide.
What is the SMILES notation for N-[2-(4-ethylpiperazine-1-carbonyl)-5-[[5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]propanamide?
The canonical SMILES for N-[2-(4-ethylpiperazine-1-carbonyl)-5-[[5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]propanamide is CCC(=O)Nc1cc(Nc2ncc(F)c(-c3cc(F)c4nn(C)cc4c3)n2)ccc1C(=O)N1CCN(CC)CC1.
What is the InChIKey of N-[2-(4-ethylpiperazine-1-carbonyl)-5-[[5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]propanamide?
The InChIKey is JJSIBMHVTZSJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N8O2/c1-4-24(39)33-23-14-19(6-7-20(23)27(40)38-10-8-37(5-2)9-11-38)32-28-31-15-22(30)25(34-28)17-12-18-16-36(3)35-26(18)21(29)13-17/h6-7,12-16H,4-5,8-11H2,1-3H3,(H,33,39)(H,31,32,34).
What are the key properties of N-[2-(4-ethylpiperazine-1-carbonyl)-5-[[5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]propanamide?
N-[2-(4-ethylpiperazine-1-carbonyl)-5-[[5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]propanamide has a molecular weight of 548.60 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylpiperazine-1-carbonyl)-5-[[5-fluoro-4-(7-fluoro-2-methylindazol-5-yl)pyrimidin-2-yl]amino]phenyl]propanamide is sourced from PubChem (CID 154967764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).