1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-methyl-1H-indazol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C42H44N10O4 — CID 136970219

About 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-methyl-1H-indazol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-methyl-1H-indazol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 136970219) has the molecular formula C42H44N10O4 and a molecular weight of 752.88 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-methyl-1H-indazol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-methyl-1H-indazol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 136970219
• Molecular Formula: C42H44N10O4
• Molecular Weight: 752.88 g/mol
• Exact Mass: 752.35
• IUPAC Name: 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-methyl-1H-indazol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: Cc1n[nH]c2cc(Nc3nccc(Oc4ccc(NC(=O)Nc5cc(C(C)(C)C)nn5-c5ccc(OCCN6CCOCC6)cc5)c5ccccc45)n3)ccc12
• InChI: InChI=1S/C42H44N10O4/c1-27-31-14-9-28(25-35(31)49-48-27)44-40-43-18-17-39(47-40)56-36-16-15-34(32-7-5-6-8-33(32)36)45-41(53)46-38-26-37(42(2,3)4)50-52(38)29-10-12-30(13-11-29)55-24-21-51-19-22-54-23-20-51/h5-18,25-26H,19-24H2,1-4H3,(H,48,49)(H,43,44,47)(H2,45,46,53)
• InChIKey: MKJKFFODUSDVSK-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 156.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.88
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-methyl-1H-indazol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-methyl-1H-indazol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 136970219) is 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-methyl-1H-indazol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-methyl-1H-indazol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-methyl-1H-indazol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is Cc1n[nH]c2cc(Nc3nccc(Oc4ccc(NC(=O)Nc5cc(C(C)(C)C)nn5-c5ccc(OCCN6CCOCC6)cc5)c5ccccc45)n3)ccc12.

What is the InChIKey of 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-methyl-1H-indazol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is MKJKFFODUSDVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N10O4/c1-27-31-14-9-28(25-35(31)49-48-27)44-40-43-18-17-39(47-40)56-36-16-15-34(32-7-5-6-8-33(32)36)45-41(53)46-38-26-37(42(2,3)4)50-52(38)29-10-12-30(13-11-29)55-24-21-51-19-22-54-23-20-51/h5-18,25-26H,19-24H2,1-4H3,(H,48,49)(H,43,44,47)(H2,45,46,53).

What are the key properties of 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-methyl-1H-indazol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-methyl-1H-indazol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 752.88 g/mol, XLogP of 8.19, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-methyl-1H-indazol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 136970219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).