1-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-[3-(2-morpholin-4-ylethoxy)phenyl]-3-propan-2-ylpyrazol-5-yl]urea

C41H42N10O4 — CID 137045425

IUPAC1-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-[3-(2-morpholin-4-ylethoxy)phenyl]-3-propan-2-ylpyrazol-5-yl]urea
SMILESCc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)C)nn4-c4cccc(OCCN5CCOCC5)c4)c4ccccc34)n2)cc2c[nH]nc12
InChIInChI=1S/C41H42N10O4/c1-26(2)35-24-37(51(49-35)30-7-6-8-31(23-30)54-20-17-50-15-18-53-19-16-50)46-41(52)45-34-11-12-36(33-10-5-4-9-32(33)34)55-38-13-14-42-40(47-38)44-29-21-27(3)39-28(22-29)25-43-48-39/h4-14,21-26H,15-20H2,1-3H3,(H,43,48)(H,42,44,47)(H2,45,46,52)
InChIKeyAKNSYHULTYJVIQ-UHFFFAOYSA-N
MW738.85 g/mol
LogP8.01
Rot. Bonds12

About 1-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-[3-(2-morpholin-4-ylethoxy)phenyl]-3-propan-2-ylpyrazol-5-yl]urea

1-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-[3-(2-morpholin-4-ylethoxy)phenyl]-3-propan-2-ylpyrazol-5-yl]urea (PubChem CID 137045425) has the molecular formula C41H42N10O4 and a molecular weight of 738.85 g/mol. Its IUPAC name is 1-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-[3-(2-morpholin-4-ylethoxy)phenyl]-3-propan-2-ylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-[3-(2-morpholin-4-ylethoxy)phenyl]-3-propan-2-ylpyrazol-5-yl]urea
PubChem CID137045425
Molecular FormulaC41H42N10O4
Molecular Weight738.85 g/mol
Exact Mass738.34
IUPAC Name1-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-[3-(2-morpholin-4-ylethoxy)phenyl]-3-propan-2-ylpyrazol-5-yl]urea
SMILESCc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)C)nn4-c4cccc(OCCN5CCOCC5)c4)c4ccccc34)n2)cc2c[nH]nc12
InChIInChI=1S/C41H42N10O4/c1-26(2)35-24-37(51(49-35)30-7-6-8-31(23-30)54-20-17-50-15-18-53-19-16-50)46-41(52)45-34-11-12-36(33-10-5-4-9-32(33)34)55-38-13-14-42-40(47-38)44-29-21-27(3)39-28(22-29)25-43-48-39/h4-14,21-26H,15-20H2,1-3H3,(H,43,48)(H,42,44,47)(H2,45,46,52)
InChIKeyAKNSYHULTYJVIQ-UHFFFAOYSA-N
XLogP8.01
TPSA156.37 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.85
LogP ≤ 58.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-[3-(2-morpholin-4-ylethoxy)phenyl]-3-propan-2-ylpyrazol-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-[3-(2-morpholin-4-ylethoxy)phenyl]-3-propan-2-ylpyrazol-5-yl]urea?
The IUPAC name of 1-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-[3-(2-morpholin-4-ylethoxy)phenyl]-3-propan-2-ylpyrazol-5-yl]urea (CID 137045425) is 1-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-[3-(2-morpholin-4-ylethoxy)phenyl]-3-propan-2-ylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-[3-(2-morpholin-4-ylethoxy)phenyl]-3-propan-2-ylpyrazol-5-yl]urea?
The canonical SMILES for 1-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-[3-(2-morpholin-4-ylethoxy)phenyl]-3-propan-2-ylpyrazol-5-yl]urea is Cc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)C)nn4-c4cccc(OCCN5CCOCC5)c4)c4ccccc34)n2)cc2c[nH]nc12.
What is the InChIKey of 1-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-[3-(2-morpholin-4-ylethoxy)phenyl]-3-propan-2-ylpyrazol-5-yl]urea?
The InChIKey is AKNSYHULTYJVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N10O4/c1-26(2)35-24-37(51(49-35)30-7-6-8-31(23-30)54-20-17-50-15-18-53-19-16-50)46-41(52)45-34-11-12-36(33-10-5-4-9-32(33)34)55-38-13-14-42-40(47-38)44-29-21-27(3)39-28(22-29)25-43-48-39/h4-14,21-26H,15-20H2,1-3H3,(H,43,48)(H,42,44,47)(H2,45,46,52).
What are the key properties of 1-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-[3-(2-morpholin-4-ylethoxy)phenyl]-3-propan-2-ylpyrazol-5-yl]urea?
1-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-[3-(2-morpholin-4-ylethoxy)phenyl]-3-propan-2-ylpyrazol-5-yl]urea has a molecular weight of 738.85 g/mol, XLogP of 8.01, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-[3-(2-morpholin-4-ylethoxy)phenyl]-3-propan-2-ylpyrazol-5-yl]urea is sourced from PubChem (CID 137045425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).