1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-ethylurea

C32H37F2N9O3 — CID 86567916

About 1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-ethylurea

1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-ethylurea (PubChem CID 86567916) has the molecular formula C32H37F2N9O3 and a molecular weight of 633.70 g/mol. Its IUPAC name is 1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-ethylurea
• PubChem CID: 86567916
• Molecular Formula: C32H37F2N9O3
• Molecular Weight: 633.70 g/mol
• Exact Mass: 633.30
• IUPAC Name: 1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-ethylurea
• SMILES: CCNC(=O)Nc1nc(-c2nn(Cc3c(F)cc(OCC)cc3F)c(C3CC3)c2C)nc(Nc2ccncc2)c1N1CCOCC1
• InChI: InChI=1S/C32H37F2N9O3/c1-4-36-32(44)40-31-28(42-12-14-45-15-13-42)30(37-21-8-10-35-11-9-21)38-29(39-31)26-19(3)27(20-6-7-20)43(41-26)18-23-24(33)16-22(46-5-2)17-25(23)34/h8-11,16-17,20H,4-7,12-15,18H2,1-3H3,(H3,35,36,37,38,39,40,44)
• InChIKey: NIXODZGEJPUECK-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 131.35 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	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-ethylurea (CID 86567916) is 1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-ethylurea.

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

The canonical SMILES for 1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-ethylurea is CCNC(=O)Nc1nc(-c2nn(Cc3c(F)cc(OCC)cc3F)c(C3CC3)c2C)nc(Nc2ccncc2)c1N1CCOCC1.

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

The InChIKey is NIXODZGEJPUECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N9O3/c1-4-36-32(44)40-31-28(42-12-14-45-15-13-42)30(37-21-8-10-35-11-9-21)38-29(39-31)26-19(3)27(20-6-7-20)43(41-26)18-23-24(33)16-22(46-5-2)17-25(23)34/h8-11,16-17,20H,4-7,12-15,18H2,1-3H3,(H3,35,36,37,38,39,40,44).

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

1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-ethylurea has a molecular weight of 633.70 g/mol, XLogP of 5.37, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-ethylurea is sourced from PubChem (CID 86567916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).