tert-butyl 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate

C33H43FN8O5 — CID 118105704

IUPACtert-butyl 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(F)c(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2OC)n1
InChIInChI=1S/C33H43FN8O5/c1-22(43)39-11-13-40(14-12-39)24-8-10-27(29(20-24)46-6)37-31-35-21-25(34)30(38-31)36-26-9-7-23(19-28(26)45-5)41-15-17-42(18-16-41)32(44)47-33(2,3)4/h7-10,19-21H,11-18H2,1-6H3,(H2,35,36,37,38)
InChIKeyJUUPRKDDBOYPQP-UHFFFAOYSA-N
MW650.76 g/mol
LogP4.85
Rot. Bonds8

About tert-butyl 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate (PubChem CID 118105704) has the molecular formula C33H43FN8O5 and a molecular weight of 650.76 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate
PubChem CID118105704
Molecular FormulaC33H43FN8O5
Molecular Weight650.76 g/mol
Exact Mass650.33
IUPAC Nametert-butyl 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(F)c(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2OC)n1
InChIInChI=1S/C33H43FN8O5/c1-22(43)39-11-13-40(14-12-39)24-8-10-27(29(20-24)46-6)37-31-35-21-25(34)30(38-31)36-26-9-7-23(19-28(26)45-5)41-15-17-42(18-16-41)32(44)47-33(2,3)4/h7-10,19-21H,11-18H2,1-6H3,(H2,35,36,37,38)
InChIKeyJUUPRKDDBOYPQP-UHFFFAOYSA-N
XLogP4.85
TPSA124.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.76
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate 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

1-[4-[4-[[5-fluoro-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118105735
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121590
1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-(tert-butylamino)phenyl]piperazin-1-yl]ethanone
CID 72547226
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121591
1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118464953
2-[4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-fluoroanilino]-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetaldehyde
CID 118105654
1-[4-[4-[(4-anilino-5-chloropyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 141445239
1-[4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenoxyphenyl]piperazin-1-yl]ethanone
CID 72546961
1-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]but-3-en-2-one
CID 146801377
tert-butyl 4-[4-[4-[[5-chloro-4-[2-(methylsulfonylmethyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]piperidine-1-carboxylate
CID 160858186
tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 141427262
tert-butyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]-1,4-diazepane-1-carboxylate
CID 67978324

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate (CID 118105704) is tert-butyl 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate is COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(F)c(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2OC)n1.
What is the InChIKey of tert-butyl 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate?
The InChIKey is JUUPRKDDBOYPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN8O5/c1-22(43)39-11-13-40(14-12-39)24-8-10-27(29(20-24)46-6)37-31-35-21-25(34)30(38-31)36-26-9-7-23(19-28(26)45-5)41-15-17-42(18-16-41)32(44)47-33(2,3)4/h7-10,19-21H,11-18H2,1-6H3,(H2,35,36,37,38).
What are the key properties of tert-butyl 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate has a molecular weight of 650.76 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 118105704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).