(E)-N-[1-[4-[[2-(2-cyclopropyl-3-pyridinyl)-5-methoxypyrimidin-4-yl]oxymethyl]phenyl]-2-methylbut-1-enyl]-3,3-difluoro-N,2-dimethylbut-1-en-1-amine

C31H36F2N4O2 — CID 172586773

About (E)-N-[1-[4-[[2-(2-cyclopropyl-3-pyridinyl)-5-methoxypyrimidin-4-yl]oxymethyl]phenyl]-2-methylbut-1-enyl]-3,3-difluoro-N,2-dimethylbut-1-en-1-amine

(E)-N-[1-[4-[[2-(2-cyclopropyl-3-pyridinyl)-5-methoxypyrimidin-4-yl]oxymethyl]phenyl]-2-methylbut-1-enyl]-3,3-difluoro-N,2-dimethylbut-1-en-1-amine (PubChem CID 172586773) has the molecular formula C31H36F2N4O2 and a molecular weight of 534.65 g/mol. Its IUPAC name is (E)-N-[1-[4-[[2-(2-cyclopropyl-3-pyridinyl)-5-methoxypyrimidin-4-yl]oxymethyl]phenyl]-2-methylbut-1-enyl]-3,3-difluoro-N,2-dimethylbut-1-en-1-amine.

Molecular Properties

• Compound Name: (E)-N-[1-[4-[[2-(2-cyclopropyl-3-pyridinyl)-5-methoxypyrimidin-4-yl]oxymethyl]phenyl]-2-methylbut-1-enyl]-3,3-difluoro-N,2-dimethylbut-1-en-1-amine
• PubChem CID: 172586773
• Molecular Formula: C31H36F2N4O2
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.28
• IUPAC Name: (E)-N-[1-[4-[[2-(2-cyclopropyl-3-pyridinyl)-5-methoxypyrimidin-4-yl]oxymethyl]phenyl]-2-methylbut-1-enyl]-3,3-difluoro-N,2-dimethylbut-1-en-1-amine
• SMILES: CCC(C)=C(c1ccc(COc2nc(-c3cccnc3C3CC3)ncc2OC)cc1)N(C)/C=C(\C)C(C)(F)F
• InChI: InChI=1S/C31H36F2N4O2/c1-7-20(2)28(37(5)18-21(3)31(4,32)33)24-12-10-22(11-13-24)19-39-30-26(38-6)17-35-29(36-30)25-9-8-16-34-27(25)23-14-15-23/h8-13,16-18,23H,7,14-15,19H2,1-6H3/b21-18+,28-20?
• InChIKey: AYRUNBHVMHVZHN-UTCNUMJSSA-N
• XLogP: 7.64
• TPSA: 60.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[4-[[2-(2-cyclopropyl-3-pyridinyl)-5-methoxypyrimidin-4-yl]oxymethyl]phenyl]-2-methylbut-1-enyl]-3,3-difluoro-N,2-dimethylbut-1-en-1-amine?

The IUPAC name of (E)-N-[1-[4-[[2-(2-cyclopropyl-3-pyridinyl)-5-methoxypyrimidin-4-yl]oxymethyl]phenyl]-2-methylbut-1-enyl]-3,3-difluoro-N,2-dimethylbut-1-en-1-amine (CID 172586773) is (E)-N-[1-[4-[[2-(2-cyclopropyl-3-pyridinyl)-5-methoxypyrimidin-4-yl]oxymethyl]phenyl]-2-methylbut-1-enyl]-3,3-difluoro-N,2-dimethylbut-1-en-1-amine.

What is the SMILES notation for (E)-N-[1-[4-[[2-(2-cyclopropyl-3-pyridinyl)-5-methoxypyrimidin-4-yl]oxymethyl]phenyl]-2-methylbut-1-enyl]-3,3-difluoro-N,2-dimethylbut-1-en-1-amine?

The canonical SMILES for (E)-N-[1-[4-[[2-(2-cyclopropyl-3-pyridinyl)-5-methoxypyrimidin-4-yl]oxymethyl]phenyl]-2-methylbut-1-enyl]-3,3-difluoro-N,2-dimethylbut-1-en-1-amine is CCC(C)=C(c1ccc(COc2nc(-c3cccnc3C3CC3)ncc2OC)cc1)N(C)/C=C(\C)C(C)(F)F.

What is the InChIKey of (E)-N-[1-[4-[[2-(2-cyclopropyl-3-pyridinyl)-5-methoxypyrimidin-4-yl]oxymethyl]phenyl]-2-methylbut-1-enyl]-3,3-difluoro-N,2-dimethylbut-1-en-1-amine?

The InChIKey is AYRUNBHVMHVZHN-UTCNUMJSSA-N. The full InChI is InChI=1S/C31H36F2N4O2/c1-7-20(2)28(37(5)18-21(3)31(4,32)33)24-12-10-22(11-13-24)19-39-30-26(38-6)17-35-29(36-30)25-9-8-16-34-27(25)23-14-15-23/h8-13,16-18,23H,7,14-15,19H2,1-6H3/b21-18+,28-20?.

What are the key properties of (E)-N-[1-[4-[[2-(2-cyclopropyl-3-pyridinyl)-5-methoxypyrimidin-4-yl]oxymethyl]phenyl]-2-methylbut-1-enyl]-3,3-difluoro-N,2-dimethylbut-1-en-1-amine?

(E)-N-[1-[4-[[2-(2-cyclopropyl-3-pyridinyl)-5-methoxypyrimidin-4-yl]oxymethyl]phenyl]-2-methylbut-1-enyl]-3,3-difluoro-N,2-dimethylbut-1-en-1-amine has a molecular weight of 534.65 g/mol, XLogP of 7.64, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[1-[4-[[2-(2-cyclopropyl-3-pyridinyl)-5-methoxypyrimidin-4-yl]oxymethyl]phenyl]-2-methylbut-1-enyl]-3,3-difluoro-N,2-dimethylbut-1-en-1-amine is sourced from PubChem (CID 172586773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).