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]piperazine-1-carboxylate

C32H38F2N8O2 — CID 129102890

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]methyl]piperazine-1-carboxylate
SMILESCc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)(C)CC5)n2)ccc1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H38F2N8O2/c1-19-20(18-40-11-13-41(14-12-40)30(43)44-31(2,3)4)7-8-25(36-19)37-29-35-17-23(34)27(39-29)21-15-22(33)28-24(16-21)42-26(38-28)9-10-32(42,5)6/h7-8,15-17H,9-14,18H2,1-6H3,(H,35,36,37,39)
InChIKeyPSJLCSQQVZJMKP-UHFFFAOYSA-N
MW604.71 g/mol
LogP5.95
Rot. Bonds5

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]methyl]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]methyl]piperazine-1-carboxylate (PubChem CID 129102890) has the molecular formula C32H38F2N8O2 and a molecular weight of 604.71 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]methyl]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]methyl]piperazine-1-carboxylate
PubChem CID129102890
Molecular FormulaC32H38F2N8O2
Molecular Weight604.71 g/mol
Exact Mass604.31
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]methyl]piperazine-1-carboxylate
SMILESCc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)(C)CC5)n2)ccc1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H38F2N8O2/c1-19-20(18-40-11-13-41(14-12-40)30(43)44-31(2,3)4)7-8-25(36-19)37-29-35-17-23(34)27(39-29)21-15-22(33)28-24(16-21)42-26(38-28)9-10-32(42,5)6/h7-8,15-17H,9-14,18H2,1-6H3,(H,35,36,37,39)
InChIKeyPSJLCSQQVZJMKP-UHFFFAOYSA-N
XLogP5.95
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 55.95
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]methyl]piperazine-1-carboxylate with MolForge

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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]methyl]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]methyl]piperazine-1-carboxylate (CID 129102890) 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]methyl]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]methyl]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]methyl]piperazine-1-carboxylate is Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)(C)CC5)n2)ccc1CN1CCN(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]methyl]piperazine-1-carboxylate?
The InChIKey is PSJLCSQQVZJMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N8O2/c1-19-20(18-40-11-13-41(14-12-40)30(43)44-31(2,3)4)7-8-25(36-19)37-29-35-17-23(34)27(39-29)21-15-22(33)28-24(16-21)42-26(38-28)9-10-32(42,5)6/h7-8,15-17H,9-14,18H2,1-6H3,(H,35,36,37,39).
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]methyl]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]methyl]piperazine-1-carboxylate has a molecular weight of 604.71 g/mol, XLogP of 5.95, 5 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]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129102890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).