1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea

C32H37F2N9O3 — CID 86567915

About 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea

1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea (PubChem CID 86567915) has the molecular formula C32H37F2N9O3 and a molecular weight of 633.70 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea
• PubChem CID: 86567915
• Molecular Formula: C32H37F2N9O3
• Molecular Weight: 633.70 g/mol
• Exact Mass: 633.30
• IUPAC Name: 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea
• SMILES: CCOc1cc(F)c(Cn2nc(-c3nc(NC(=O)NC4CCCCC4)c(OC)c(Nc4ccncn4)n3)c(C)c2C2CC2)c(F)c1
• InChI: InChI=1S/C32H37F2N9O3/c1-4-46-21-14-23(33)22(24(34)15-21)16-43-27(19-10-11-19)18(2)26(42-43)29-39-30(38-25-12-13-35-17-36-25)28(45-3)31(40-29)41-32(44)37-20-8-6-5-7-9-20/h12-15,17,19-20H,4-11,16H2,1-3H3,(H3,35,36,37,38,39,40,41,44)
• InChIKey: KTSOCGBUFCUXAY-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 141.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.70
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea?

The IUPAC name of 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea (CID 86567915) is 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea.

What is the SMILES notation for 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea?

The canonical SMILES for 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea is CCOc1cc(F)c(Cn2nc(-c3nc(NC(=O)NC4CCCCC4)c(OC)c(Nc4ccncn4)n3)c(C)c2C2CC2)c(F)c1.

What is the InChIKey of 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea?

The InChIKey is KTSOCGBUFCUXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N9O3/c1-4-46-21-14-23(33)22(24(34)15-21)16-43-27(19-10-11-19)18(2)26(42-43)29-39-30(38-25-12-13-35-17-36-25)28(45-3)31(40-29)41-32(44)37-20-8-6-5-7-9-20/h12-15,17,19-20H,4-11,16H2,1-3H3,(H3,35,36,37,38,39,40,41,44).

What are the key properties of 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea?

1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea has a molecular weight of 633.70 g/mol, XLogP of 6.25, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]urea is sourced from PubChem (CID 86567915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).