tert-butyl (1S,4S)-5-[4-[3-chloro-4-(1-cyanocyclopropyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C27H27ClFN7O2 — CID 166539935

About tert-butyl (1S,4S)-5-[4-[3-chloro-4-(1-cyanocyclopropyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[4-[3-chloro-4-(1-cyanocyclopropyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 166539935) has the molecular formula C27H27ClFN7O2 and a molecular weight of 536.01 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[4-[3-chloro-4-(1-cyanocyclopropyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[4-[3-chloro-4-(1-cyanocyclopropyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 166539935
• Molecular Formula: C27H27ClFN7O2
• Molecular Weight: 536.01 g/mol
• Exact Mass: 535.19
• IUPAC Name: tert-butyl (1S,4S)-5-[4-[3-chloro-4-(1-cyanocyclopropyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc2ncnc(Nc3ccc(C4(C#N)CC4)c(Cl)c3F)c2n1
• InChI: InChI=1S/C27H27ClFN7O2/c1-26(2,3)38-25(37)36-12-15-10-16(36)11-35(15)20-7-6-19-23(34-20)24(32-14-31-19)33-18-5-4-17(21(28)22(18)29)27(13-30)8-9-27/h4-7,14-16H,8-12H2,1-3H3,(H,31,32,33)/t15-,16-/m0/s1
• InChIKey: MJIDTRFVNSEJAZ-HOTGVXAUSA-N
• XLogP: 5.31
• TPSA: 107.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.01
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[4-[3-chloro-4-(1-cyanocyclopropyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S,4S)-5-[4-[3-chloro-4-(1-cyanocyclopropyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 166539935) is tert-butyl (1S,4S)-5-[4-[3-chloro-4-(1-cyanocyclopropyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,4S)-5-[4-[3-chloro-4-(1-cyanocyclopropyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,4S)-5-[4-[3-chloro-4-(1-cyanocyclopropyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc2ncnc(Nc3ccc(C4(C#N)CC4)c(Cl)c3F)c2n1.

What is the InChIKey of tert-butyl (1S,4S)-5-[4-[3-chloro-4-(1-cyanocyclopropyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is MJIDTRFVNSEJAZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C27H27ClFN7O2/c1-26(2,3)38-25(37)36-12-15-10-16(36)11-35(15)20-7-6-19-23(34-20)24(32-14-31-19)33-18-5-4-17(21(28)22(18)29)27(13-30)8-9-27/h4-7,14-16H,8-12H2,1-3H3,(H,31,32,33)/t15-,16-/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-[4-[3-chloro-4-(1-cyanocyclopropyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S)-5-[4-[3-chloro-4-(1-cyanocyclopropyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 536.01 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[4-[3-chloro-4-(1-cyanocyclopropyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 166539935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).