tert-butyl 4-[6-[[4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

C31H37F2N7O2 — CID 135350367

IUPACtert-butyl 4-[6-[[4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCCC1(CC)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C31H37F2N7O2/c1-7-31(8-2)19(3)36-27-22(31)15-20(16-23(27)32)26-24(33)18-35-28(38-26)37-25-10-9-21(17-34-25)39-11-13-40(14-12-39)29(41)42-30(4,5)6/h9-10,15-18H,7-8,11-14H2,1-6H3,(H,34,35,37,38)
InChIKeyRLHWXGLGKPLWCM-UHFFFAOYSA-N
MW577.68 g/mol
LogP6.78
Rot. Bonds6

About tert-butyl 4-[6-[[4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 135350367) has the molecular formula C31H37F2N7O2 and a molecular weight of 577.68 g/mol. Its IUPAC name is tert-butyl 4-[6-[[4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID135350367
Molecular FormulaC31H37F2N7O2
Molecular Weight577.68 g/mol
Exact Mass577.30
IUPAC Nametert-butyl 4-[6-[[4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCCC1(CC)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc21
InChIInChI=1S/C31H37F2N7O2/c1-7-31(8-2)19(3)36-27-22(31)15-20(16-23(27)32)26-24(33)18-35-28(38-26)37-25-10-9-21(17-34-25)39-11-13-40(14-12-39)29(41)42-30(4,5)6/h9-10,15-18H,7-8,11-14H2,1-6H3,(H,34,35,37,38)
InChIKeyRLHWXGLGKPLWCM-UHFFFAOYSA-N
XLogP6.78
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-(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-[(7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 10195395
ethyl 6,8-dimethyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-9-propan-2-yl-5H-pyrazolo[3,4-h]quinazoline-6-carboxylate
CID 153319064
methyl 7-cyclopentyl-2-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 150264377
tert-butyl 4-[6-[[4-(1-cyclopentyl-6-oxo-3-pyridinyl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 167438291
tert-butyl 4-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 166545860
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
tert-butyl 4-[6-[[7-cyclopentyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 166562981
tert-butyl 4-[6-[[4-(7-fluoro-3,3-dimethyl-2H-1-benzofuran-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-3-oxopiperazine-1-carboxylate
CID 155281936

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[6-[[4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is CCC1(CC)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc21.
What is the InChIKey of tert-butyl 4-[6-[[4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is RLHWXGLGKPLWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N7O2/c1-7-31(8-2)19(3)36-27-22(31)15-20(16-23(27)32)26-24(33)18-35-28(38-26)37-25-10-9-21(17-34-25)39-11-13-40(14-12-39)29(41)42-30(4,5)6/h9-10,15-18H,7-8,11-14H2,1-6H3,(H,34,35,37,38).
What are the key properties of tert-butyl 4-[6-[[4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 577.68 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 135350367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).