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

C31H36F2N8O2 — CID 129103036

IUPACtert-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
SMILESCc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)(C)CC5)n2)ccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H36F2N8O2/c1-18-22(39-11-13-40(14-12-39)29(42)43-30(2,3)4)7-8-24(35-18)36-28-34-17-21(33)26(38-28)19-15-20(32)27-23(16-19)41-25(37-27)9-10-31(41,5)6/h7-8,15-17H,9-14H2,1-6H3,(H,34,35,36,38)
InChIKeyNFOUODLTFUGQDG-UHFFFAOYSA-N
MW590.68 g/mol
LogP5.96
Rot. Bonds4

About 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

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 (PubChem CID 129103036) has the molecular formula C31H36F2N8O2 and a molecular weight of 590.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID129103036
Molecular FormulaC31H36F2N8O2
Molecular Weight590.68 g/mol
Exact Mass590.29
IUPAC Nametert-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
SMILESCc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)(C)CC5)n2)ccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H36F2N8O2/c1-18-22(39-11-13-40(14-12-39)29(42)43-30(2,3)4)7-8-24(35-18)36-28-34-17-21(33)26(38-28)19-15-20(32)27-23(16-19)41-25(37-27)9-10-31(41,5)6/h7-8,15-17H,9-14H2,1-6H3,(H,34,35,36,38)
InChIKeyNFOUODLTFUGQDG-UHFFFAOYSA-N
XLogP5.96
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

5-bromo-6-methylpyridin-2-amine;tert-butyl 4-[(6-amino-2-methyl-3-pyridinyl)methyl]piperidine-1-carboxylate;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]methyl]piperidine-1-carboxylate;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[6-methyl-5-(piperidin-4-ylmethyl)-2-pyridinyl]pyrimidin-2-amine
CID 159475119
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]methyl]piperidine-1-carboxylic acid
CID 135314668
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
1-[2-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propan-1-one
CID 161272313
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-[[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-[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
5-fluoro-N-[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
CID 158244154
N-[5-[(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
CID 122657575
6-ethyl-N-[5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 158974724
N-[5-(4-aminopiperazin-1-yl)-2-pyridinyl]-5-fluoro-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine;5-fluoro-N-[6-methyl-5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine;5-fluoro-N-(6-methyl-5-piperazin-1-yl-2-pyridinyl)-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine;5-fluoro-N-[6-methyl-5-(piperidin-4-ylmethyl)-2-pyridinyl]-4-(1,1,5-trimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
CID 162184242
[2-(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-oxoethyl] acetate;5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine;1-[2-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone;[2-[2-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoethyl] acetate
CID 157493302

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)(C)CC5)n2)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 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?
The InChIKey is NFOUODLTFUGQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N8O2/c1-18-22(39-11-13-40(14-12-39)29(42)43-30(2,3)4)7-8-24(35-18)36-28-34-17-21(33)26(38-28)19-15-20(32)27-23(16-19)41-25(37-27)9-10-31(41,5)6/h7-8,15-17H,9-14H2,1-6H3,(H,34,35,36,38).
What are the key properties of 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?
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 has a molecular weight of 590.68 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129103036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).