tert-butyl 4-[5-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate

C28H32FN9O2 — CID 122544488

IUPACtert-butyl 4-[5-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate
SMILESC=C(C)c1c2cc(-c3nc(Nc4cnc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)ccc2nn1C
InChIInChI=1S/C28H32FN9O2/c1-17(2)25-19-13-18(7-8-21(19)35-36(25)6)24-20(29)14-32-26(34-24)33-22-15-31-23(16-30-22)37-9-11-38(12-10-37)27(39)40-28(3,4)5/h7-8,13-16H,1,9-12H2,2-6H3,(H,30,32,33,34)
InChIKeyCVWMFHHUNNWNCX-UHFFFAOYSA-N
MW545.62 g/mol
LogP4.79
Rot. Bonds5

About tert-butyl 4-[5-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 122544488) has the molecular formula C28H32FN9O2 and a molecular weight of 545.62 g/mol. Its IUPAC name is tert-butyl 4-[5-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID122544488
Molecular FormulaC28H32FN9O2
Molecular Weight545.62 g/mol
Exact Mass545.27
IUPAC Nametert-butyl 4-[5-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate
SMILESC=C(C)c1c2cc(-c3nc(Nc4cnc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)ccc2nn1C
InChIInChI=1S/C28H32FN9O2/c1-17(2)25-19-13-18(7-8-21(19)35-36(25)6)24-20(29)14-32-26(34-24)33-22-15-31-23(16-30-22)37-9-11-38(12-10-37)27(39)40-28(3,4)5/h7-8,13-16H,1,9-12H2,2-6H3,(H,30,32,33,34)
InChIKeyCVWMFHHUNNWNCX-UHFFFAOYSA-N
XLogP4.79
TPSA114.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[5-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 122544577
tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-ylquinolin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 163381332
butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 139350923
tert-butyl 4-[6-[[5-fluoro-4-(4-fluoro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-2-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 129102884
tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]piperazine-1-carboxylate
CID 129103036
tert-butyl 4-[6-[[4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 135350367
tert-butyl 4-[5-[3-fluoro-4-(methylamino)phenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 144646161
tert-butyl 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 118105704
[6-[[4-(2,3-dimethylquinoxalin-6-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 166628791
tert-butyl 4-[5-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 144859144
3-[2-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]cyclobutane-1-carboxylic acid
CID 135202541
tert-butyl 4-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 166545860

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate (CID 122544488) is tert-butyl 4-[5-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate is C=C(C)c1c2cc(-c3nc(Nc4cnc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)ccc2nn1C.
What is the InChIKey of tert-butyl 4-[5-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is CVWMFHHUNNWNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN9O2/c1-17(2)25-19-13-18(7-8-21(19)35-36(25)6)24-20(29)14-32-26(34-24)33-22-15-31-23(16-30-22)37-9-11-38(12-10-37)27(39)40-28(3,4)5/h7-8,13-16H,1,9-12H2,2-6H3,(H,30,32,33,34).
What are the key properties of tert-butyl 4-[5-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 545.62 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122544488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).