tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

C29H32F2N8O2 — CID 129102660

About tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 129102660) has the molecular formula C29H32F2N8O2 and a molecular weight of 562.63 g/mol. Its IUPAC name is tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 129102660
• Molecular Formula: C29H32F2N8O2
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.26
• IUPAC Name: tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CCCC6)n3)nc2)CC1
• InChI: InChI=1S/C29H32F2N8O2/c1-29(2,3)41-28(40)38-12-10-37(11-13-38)19-7-8-23(32-16-19)34-27-33-17-21(31)25(36-27)18-14-20(30)26-22(15-18)39-9-5-4-6-24(39)35-26/h7-8,14-17H,4-6,9-13H2,1-3H3,(H,32,33,34,36)
• InChIKey: CLNRYSUSABBAMF-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 129102660) is tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CCCC6)n3)nc2)CC1.

What is the InChIKey of tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?

The InChIKey is CLNRYSUSABBAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O2/c1-29(2,3)41-28(40)38-12-10-37(11-13-38)19-7-8-23(32-16-19)34-27-33-17-21(31)25(36-27)18-14-20(30)26-22(15-18)39-9-5-4-6-24(39)35-26/h7-8,14-17H,4-6,9-13H2,1-3H3,(H,32,33,34,36).

What are the key properties of tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[6-[[5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 562.63 g/mol, XLogP of 5.30, 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-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 129102660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).