1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C43H46N8O4 — CID 90004599

About 1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 90004599) has the molecular formula C43H46N8O4 and a molecular weight of 738.89 g/mol. Its IUPAC name is 1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 90004599
• Molecular Formula: C43H46N8O4
• Molecular Weight: 738.89 g/mol
• Exact Mass: 738.36
• IUPAC Name: 1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: CCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(c4)CCC5)n3)c3ccccc23)n(-c2ccc(OCCN3CCOCC3)cc2)n1
• InChI: InChI=1S/C43H46N8O4/c1-2-3-9-33-29-40(51(49-33)34-14-16-35(17-15-34)54-27-24-50-22-25-53-26-23-50)47-43(52)46-38-18-19-39(37-11-5-4-10-36(37)38)55-41-20-21-44-42(48-41)45-32-13-12-30-7-6-8-31(30)28-32/h4-5,10-21,28-29H,2-3,6-9,22-27H2,1H3,(H,44,45,48)(H2,46,47,52)
• InChIKey: DFETVAOAEAFXJB-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 127.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.89
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The IUPAC name of 1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 90004599) is 1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The canonical SMILES for 1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is CCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(c4)CCC5)n3)c3ccccc23)n(-c2ccc(OCCN3CCOCC3)cc2)n1.

What is the InChIKey of 1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is DFETVAOAEAFXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N8O4/c1-2-3-9-33-29-40(51(49-33)34-14-16-35(17-15-34)54-27-24-50-22-25-53-26-23-50)47-43(52)46-38-18-19-39(37-11-5-4-10-36(37)38)55-41-20-21-44-42(48-41)45-32-13-12-30-7-6-8-31(30)28-32/h4-5,10-21,28-29H,2-3,6-9,22-27H2,1H3,(H,44,45,48)(H2,46,47,52).

What are the key properties of 1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 738.89 g/mol, XLogP of 8.54, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 90004599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).