2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-bis(2-methoxy-4-pyridinyl)pyrimidine-4,6-diamine

C32H32F2N8O3 — CID 86567949

About 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-bis(2-methoxy-4-pyridinyl)pyrimidine-4,6-diamine

2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-bis(2-methoxy-4-pyridinyl)pyrimidine-4,6-diamine (PubChem CID 86567949) has the molecular formula C32H32F2N8O3 and a molecular weight of 614.66 g/mol. Its IUPAC name is 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-bis(2-methoxy-4-pyridinyl)pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-bis(2-methoxy-4-pyridinyl)pyrimidine-4,6-diamine
• PubChem CID: 86567949
• Molecular Formula: C32H32F2N8O3
• Molecular Weight: 614.66 g/mol
• Exact Mass: 614.26
• IUPAC Name: 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-bis(2-methoxy-4-pyridinyl)pyrimidine-4,6-diamine
• SMILES: CCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccnc(OC)c4)cc(Nc4ccnc(OC)c4)n3)c(C)c2C2CC2)c(F)c1
• InChI: InChI=1S/C32H32F2N8O3/c1-5-45-22-14-24(33)23(25(34)15-22)17-42-31(19-6-7-19)18(2)30(41-42)32-39-26(37-20-8-10-35-28(12-20)43-3)16-27(40-32)38-21-9-11-36-29(13-21)44-4/h8-16,19H,5-7,17H2,1-4H3,(H2,35,36,37,38,39,40)
• InChIKey: PPJMBGVMWJFDSM-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 121.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	614.66
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-bis(2-methoxy-4-pyridinyl)pyrimidine-4,6-diamine?

The IUPAC name of 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-bis(2-methoxy-4-pyridinyl)pyrimidine-4,6-diamine (CID 86567949) is 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-bis(2-methoxy-4-pyridinyl)pyrimidine-4,6-diamine.

What is the SMILES notation for 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-bis(2-methoxy-4-pyridinyl)pyrimidine-4,6-diamine?

The canonical SMILES for 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-bis(2-methoxy-4-pyridinyl)pyrimidine-4,6-diamine is CCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccnc(OC)c4)cc(Nc4ccnc(OC)c4)n3)c(C)c2C2CC2)c(F)c1.

What is the InChIKey of 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-bis(2-methoxy-4-pyridinyl)pyrimidine-4,6-diamine?

The InChIKey is PPJMBGVMWJFDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N8O3/c1-5-45-22-14-24(33)23(25(34)15-22)17-42-31(19-6-7-19)18(2)30(41-42)32-39-26(37-20-8-10-35-28(12-20)43-3)16-27(40-32)38-21-9-11-36-29(13-21)44-4/h8-16,19H,5-7,17H2,1-4H3,(H2,35,36,37,38,39,40).

What are the key properties of 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-bis(2-methoxy-4-pyridinyl)pyrimidine-4,6-diamine?

2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-bis(2-methoxy-4-pyridinyl)pyrimidine-4,6-diamine has a molecular weight of 614.66 g/mol, XLogP of 6.55, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4-N,6-N-bis(2-methoxy-4-pyridinyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 86567949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).