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

C33H34F2N10O2 — CID 86567974

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

1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-3-ethylurea (PubChem CID 86567974) has the molecular formula C33H34F2N10O2 and a molecular weight of 640.70 g/mol. Its IUPAC name is 1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-3-ethylurea
• PubChem CID: 86567974
• Molecular Formula: C33H34F2N10O2
• Molecular Weight: 640.70 g/mol
• Exact Mass: 640.28
• IUPAC Name: 1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-3-ethylurea
• SMILES: CCNC(=O)Nc1c(Nc2ccncc2)nc(-c2nn(Cc3c(F)cc(OCC)cc3F)c(C3CC3)c2C)nc1Nc1ccncc1
• InChI: InChI=1S/C33H34F2N10O2/c1-4-38-33(46)41-28-31(39-21-8-12-36-13-9-21)42-30(43-32(28)40-22-10-14-37-15-11-22)27-19(3)29(20-6-7-20)45(44-27)18-24-25(34)16-23(47-5-2)17-26(24)35/h8-17,20H,4-7,18H2,1-3H3,(H2,38,41,46)(H2,36,37,39,40,42,43)
• InChIKey: GKQKFCASMPIEKH-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 143.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.70
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	4
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]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-3-ethylurea?

The IUPAC name of 1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-3-ethylurea (CID 86567974) is 1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-3-ethylurea.

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

The canonical SMILES for 1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-3-ethylurea is CCNC(=O)Nc1c(Nc2ccncc2)nc(-c2nn(Cc3c(F)cc(OCC)cc3F)c(C3CC3)c2C)nc1Nc1ccncc1.

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

The InChIKey is GKQKFCASMPIEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N10O2/c1-4-38-33(46)41-28-31(39-21-8-12-36-13-9-21)42-30(43-32(28)40-22-10-14-37-15-11-22)27-19(3)29(20-6-7-20)45(44-27)18-24-25(34)16-23(47-5-2)17-26(24)35/h8-17,20H,4-7,18H2,1-3H3,(H2,38,41,46)(H2,36,37,39,40,42,43).

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

1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-3-ethylurea has a molecular weight of 640.70 g/mol, XLogP of 6.67, 12 rotatable bonds, 4 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]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-3-ethylurea is sourced from PubChem (CID 86567974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).