tert-butyl (2S)-4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate

C32H38F2N8O2 — CID 129102615

IUPACtert-butyl (2S)-4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C32H38F2N8O2/c1-19-17-40(11-12-41(19)30(43)44-31(2,3)4)18-20-7-8-25(35-15-20)37-29-36-16-23(34)27(39-29)21-13-22(33)28-24(14-21)42-26(38-28)9-10-32(42,5)6/h7-8,13-16,19H,9-12,17-18H2,1-6H3,(H,35,36,37,39)/t19-/m0/s1
InChIKeyRPTNHDSILRJOQD-IBGZPJMESA-N
MW604.71 g/mol
LogP6.03
Rot. Bonds5

About tert-butyl (2S)-4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 129102615) has the molecular formula C32H38F2N8O2 and a molecular weight of 604.71 g/mol. Its IUPAC name is tert-butyl (2S)-4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID129102615
Molecular FormulaC32H38F2N8O2
Molecular Weight604.71 g/mol
Exact Mass604.31
IUPAC Nametert-butyl (2S)-4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C32H38F2N8O2/c1-19-17-40(11-12-41(19)30(43)44-31(2,3)4)18-20-7-8-25(35-15-20)37-29-36-16-23(34)27(39-29)21-13-22(33)28-24(14-21)42-26(38-28)9-10-32(42,5)6/h7-8,13-16,19H,9-12,17-18H2,1-6H3,(H,35,36,37,39)/t19-/m0/s1
InChIKeyRPTNHDSILRJOQD-IBGZPJMESA-N
XLogP6.03
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 ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate (CID 129102615) is tert-butyl (2S)-4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is RPTNHDSILRJOQD-IBGZPJMESA-N. The full InChI is InChI=1S/C32H38F2N8O2/c1-19-17-40(11-12-41(19)30(43)44-31(2,3)4)18-20-7-8-25(35-15-20)37-29-36-16-23(34)27(39-29)21-13-22(33)28-24(14-21)42-26(38-28)9-10-32(42,5)6/h7-8,13-16,19H,9-12,17-18H2,1-6H3,(H,35,36,37,39)/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 604.71 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[[6-[[5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 129102615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).