tert-butyl N-[4-[(2-fluorophenyl)methylcarbamoyl-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]amino]cyclohexyl]carbamate

C29H35FN6O4 — CID 153347644

About tert-butyl N-[4-[(2-fluorophenyl)methylcarbamoyl-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[(2-fluorophenyl)methylcarbamoyl-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]amino]cyclohexyl]carbamate (PubChem CID 153347644) has the molecular formula C29H35FN6O4 and a molecular weight of 550.64 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-fluorophenyl)methylcarbamoyl-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[(2-fluorophenyl)methylcarbamoyl-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]amino]cyclohexyl]carbamate
• PubChem CID: 153347644
• Molecular Formula: C29H35FN6O4
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.27
• IUPAC Name: tert-butyl N-[4-[(2-fluorophenyl)methylcarbamoyl-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]amino]cyclohexyl]carbamate
• SMILES: COc1ncc(-c2ccc(N(C(=O)NCc3ccccc3F)C3CCC(NC(=O)OC(C)(C)C)CC3)nc2)cn1
• InChI: InChI=1S/C29H35FN6O4/c1-29(2,3)40-28(38)35-22-10-12-23(13-11-22)36(27(37)34-16-20-7-5-6-8-24(20)30)25-14-9-19(15-31-25)21-17-32-26(39-4)33-18-21/h5-9,14-15,17-18,22-23H,10-13,16H2,1-4H3,(H,34,37)(H,35,38)
• InChIKey: ALAIXRSUGZPLQT-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2-fluorophenyl)methylcarbamoyl-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]amino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[(2-fluorophenyl)methylcarbamoyl-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]amino]cyclohexyl]carbamate (CID 153347644) is tert-butyl N-[4-[(2-fluorophenyl)methylcarbamoyl-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]amino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[(2-fluorophenyl)methylcarbamoyl-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]amino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[(2-fluorophenyl)methylcarbamoyl-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]amino]cyclohexyl]carbamate is COc1ncc(-c2ccc(N(C(=O)NCc3ccccc3F)C3CCC(NC(=O)OC(C)(C)C)CC3)nc2)cn1.

What is the InChIKey of tert-butyl N-[4-[(2-fluorophenyl)methylcarbamoyl-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]amino]cyclohexyl]carbamate?

The InChIKey is ALAIXRSUGZPLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O4/c1-29(2,3)40-28(38)35-22-10-12-23(13-11-22)36(27(37)34-16-20-7-5-6-8-24(20)30)25-14-9-19(15-31-25)21-17-32-26(39-4)33-18-21/h5-9,14-15,17-18,22-23H,10-13,16H2,1-4H3,(H,34,37)(H,35,38).

What are the key properties of tert-butyl N-[4-[(2-fluorophenyl)methylcarbamoyl-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]amino]cyclohexyl]carbamate?

tert-butyl N-[4-[(2-fluorophenyl)methylcarbamoyl-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]amino]cyclohexyl]carbamate has a molecular weight of 550.64 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(2-fluorophenyl)methylcarbamoyl-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 153347644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).