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]-2-methylpiperazine-1-carboxylate

C31H36F2N8O2 — CID 129102664

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]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H36F2N8O2/c1-18-17-39(11-12-40(18)29(42)43-30(2,3)4)20-7-8-24(34-15-20)36-28-35-16-22(33)26(38-28)19-13-21(32)27-23(14-19)41-25(37-27)9-10-31(41,5)6/h7-8,13-16,18H,9-12,17H2,1-6H3,(H,34,35,36,38)/t18-/m0/s1
InChIKeyHHAWBZNWWSFKQN-SFHVURJKSA-N
MW590.68 g/mol
LogP6.04
Rot. Bonds4

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]-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]-2-methylpiperazine-1-carboxylate (PubChem CID 129102664) has the molecular formula C31H36F2N8O2 and a molecular weight of 590.68 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]-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]-2-methylpiperazine-1-carboxylate
PubChem CID129102664
Molecular FormulaC31H36F2N8O2
Molecular Weight590.68 g/mol
Exact Mass590.29
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]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H36F2N8O2/c1-18-17-39(11-12-40(18)29(42)43-30(2,3)4)20-7-8-24(34-15-20)36-28-35-16-22(33)26(38-28)19-13-21(32)27-23(14-19)41-25(37-27)9-10-31(41,5)6/h7-8,13-16,18H,9-12,17H2,1-6H3,(H,34,35,36,38)/t18-/m0/s1
InChIKeyHHAWBZNWWSFKQN-SFHVURJKSA-N
XLogP6.04
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 ≤ 56.04
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]-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]-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]-2-methylpiperazine-1-carboxylate (CID 129102664) 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]-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]-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]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(c2ccc(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]-2-methylpiperazine-1-carboxylate?
The InChIKey is HHAWBZNWWSFKQN-SFHVURJKSA-N. The full InChI is InChI=1S/C31H36F2N8O2/c1-18-17-39(11-12-40(18)29(42)43-30(2,3)4)20-7-8-24(34-15-20)36-28-35-16-22(33)26(38-28)19-13-21(32)27-23(14-19)41-25(37-27)9-10-31(41,5)6/h7-8,13-16,18H,9-12,17H2,1-6H3,(H,34,35,36,38)/t18-/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]-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]-2-methylpiperazine-1-carboxylate has a molecular weight of 590.68 g/mol, XLogP of 6.04, 4 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]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 129102664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).