tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate

C39H43FN8O3 — CID 142426945

About tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate (PubChem CID 142426945) has the molecular formula C39H43FN8O3 and a molecular weight of 690.82 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate
• PubChem CID: 142426945
• Molecular Formula: C39H43FN8O3
• Molecular Weight: 690.82 g/mol
• Exact Mass: 690.34
• IUPAC Name: tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate
• SMILES: Cc1cn(-c2cc(CN3CCC[C@H](NC(=O)OC(C)(C)C)C3)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)cn1
• InChI: InChI=1S/C39H43FN8O3/c1-25-8-9-29(19-35(25)46-37-41-15-14-34(45-37)28-10-12-30(40)13-11-28)36(49)43-32-17-27(18-33(20-32)48-21-26(2)42-24-48)22-47-16-6-7-31(23-47)44-38(50)51-39(3,4)5/h8-15,17-21,24,31H,6-7,16,22-23H2,1-5H3,(H,43,49)(H,44,50)(H,41,45,46)/t31-/m0/s1
• InChIKey: BBAVGNLUYRTIQV-HKBQPEDESA-N
• XLogP: 7.57
• TPSA: 126.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.82
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate (CID 142426945) is tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate is Cc1cn(-c2cc(CN3CCC[C@H](NC(=O)OC(C)(C)C)C3)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)c2)cn1.

What is the InChIKey of tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate?

The InChIKey is BBAVGNLUYRTIQV-HKBQPEDESA-N. The full InChI is InChI=1S/C39H43FN8O3/c1-25-8-9-29(19-35(25)46-37-41-15-14-34(45-37)28-10-12-30(40)13-11-28)36(49)43-32-17-27(18-33(20-32)48-21-26(2)42-24-48)22-47-16-6-7-31(23-47)44-38(50)51-39(3,4)5/h8-15,17-21,24,31H,6-7,16,22-23H2,1-5H3,(H,43,49)(H,44,50)(H,41,45,46)/t31-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate has a molecular weight of 690.82 g/mol, XLogP of 7.57, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[[3-[[3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methylbenzoyl]amino]-5-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 142426945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).