tert-butyl N-[2-[2-[4-cyano-2-[methyl-(1-methyl-3-phenylpyrazol-5-yl)amino]phenyl]pyrimidin-5-yl]ethyl]carbamate

C29H31N7O2 — CID 156891486

About tert-butyl N-[2-[2-[4-cyano-2-[methyl-(1-methyl-3-phenylpyrazol-5-yl)amino]phenyl]pyrimidin-5-yl]ethyl]carbamate

tert-butyl N-[2-[2-[4-cyano-2-[methyl-(1-methyl-3-phenylpyrazol-5-yl)amino]phenyl]pyrimidin-5-yl]ethyl]carbamate (PubChem CID 156891486) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[4-cyano-2-[methyl-(1-methyl-3-phenylpyrazol-5-yl)amino]phenyl]pyrimidin-5-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[4-cyano-2-[methyl-(1-methyl-3-phenylpyrazol-5-yl)amino]phenyl]pyrimidin-5-yl]ethyl]carbamate
• PubChem CID: 156891486
• Molecular Formula: C29H31N7O2
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.25
• IUPAC Name: tert-butyl N-[2-[2-[4-cyano-2-[methyl-(1-methyl-3-phenylpyrazol-5-yl)amino]phenyl]pyrimidin-5-yl]ethyl]carbamate
• SMILES: CN(c1cc(C#N)ccc1-c1ncc(CCNC(=O)OC(C)(C)C)cn1)c1cc(-c2ccccc2)nn1C
• InChI: InChI=1S/C29H31N7O2/c1-29(2,3)38-28(37)31-14-13-21-18-32-27(33-19-21)23-12-11-20(17-30)15-25(23)35(4)26-16-24(34-36(26)5)22-9-7-6-8-10-22/h6-12,15-16,18-19H,13-14H2,1-5H3,(H,31,37)
• InChIKey: YJDRUKSBMJYTIF-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 108.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[4-cyano-2-[methyl-(1-methyl-3-phenylpyrazol-5-yl)amino]phenyl]pyrimidin-5-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[4-cyano-2-[methyl-(1-methyl-3-phenylpyrazol-5-yl)amino]phenyl]pyrimidin-5-yl]ethyl]carbamate (CID 156891486) is tert-butyl N-[2-[2-[4-cyano-2-[methyl-(1-methyl-3-phenylpyrazol-5-yl)amino]phenyl]pyrimidin-5-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[4-cyano-2-[methyl-(1-methyl-3-phenylpyrazol-5-yl)amino]phenyl]pyrimidin-5-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[4-cyano-2-[methyl-(1-methyl-3-phenylpyrazol-5-yl)amino]phenyl]pyrimidin-5-yl]ethyl]carbamate is CN(c1cc(C#N)ccc1-c1ncc(CCNC(=O)OC(C)(C)C)cn1)c1cc(-c2ccccc2)nn1C.

What is the InChIKey of tert-butyl N-[2-[2-[4-cyano-2-[methyl-(1-methyl-3-phenylpyrazol-5-yl)amino]phenyl]pyrimidin-5-yl]ethyl]carbamate?

The InChIKey is YJDRUKSBMJYTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-29(2,3)38-28(37)31-14-13-21-18-32-27(33-19-21)23-12-11-20(17-30)15-25(23)35(4)26-16-24(34-36(26)5)22-9-7-6-8-10-22/h6-12,15-16,18-19H,13-14H2,1-5H3,(H,31,37).

What are the key properties of tert-butyl N-[2-[2-[4-cyano-2-[methyl-(1-methyl-3-phenylpyrazol-5-yl)amino]phenyl]pyrimidin-5-yl]ethyl]carbamate?

tert-butyl N-[2-[2-[4-cyano-2-[methyl-(1-methyl-3-phenylpyrazol-5-yl)amino]phenyl]pyrimidin-5-yl]ethyl]carbamate has a molecular weight of 509.61 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[4-cyano-2-[methyl-(1-methyl-3-phenylpyrazol-5-yl)amino]phenyl]pyrimidin-5-yl]ethyl]carbamate is sourced from PubChem (CID 156891486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).