1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C41H43N11O4 — CID 137045442

IUPAC1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(OCCN5CCOCC5)nc4)c4ccccc34)n2)cc2c[nH]nc12
InChIInChI=1S/C41H43N11O4/c1-26-21-28(22-27-24-44-49-38(26)27)45-39-42-14-13-37(48-39)56-33-11-10-32(30-7-5-6-8-31(30)33)46-40(53)47-35-23-34(41(2,3)4)50-52(35)29-9-12-36(43-25-29)55-20-17-51-15-18-54-19-16-51/h5-14,21-25H,15-20H2,1-4H3,(H,44,49)(H,42,45,48)(H2,46,47,53)
InChIKeyPVVFFEVERRIBNR-UHFFFAOYSA-N
MW753.87 g/mol
LogP7.58
Rot. Bonds11

About 1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 137045442) has the molecular formula C41H43N11O4 and a molecular weight of 753.87 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
PubChem CID137045442
Molecular FormulaC41H43N11O4
Molecular Weight753.87 g/mol
Exact Mass753.35
IUPAC Name1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(OCCN5CCOCC5)nc4)c4ccccc34)n2)cc2c[nH]nc12
InChIInChI=1S/C41H43N11O4/c1-26-21-28(22-27-24-44-49-38(26)27)45-39-42-14-13-37(48-39)56-33-11-10-32(30-7-5-6-8-31(30)33)46-40(53)47-35-23-34(41(2,3)4)50-52(35)29-9-12-36(43-25-29)55-20-17-51-15-18-54-19-16-51/h5-14,21-25H,15-20H2,1-4H3,(H,44,49)(H,42,45,48)(H2,46,47,53)
InChIKeyPVVFFEVERRIBNR-UHFFFAOYSA-N
XLogP7.58
TPSA169.26 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.87
LogP ≤ 57.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 137045442) is 1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is Cc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(OCCN5CCOCC5)nc4)c4ccccc34)n2)cc2c[nH]nc12.
What is the InChIKey of 1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The InChIKey is PVVFFEVERRIBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N11O4/c1-26-21-28(22-27-24-44-49-38(26)27)45-39-42-14-13-37(48-39)56-33-11-10-32(30-7-5-6-8-31(30)33)46-40(53)47-35-23-34(41(2,3)4)50-52(35)29-9-12-36(43-25-29)55-20-17-51-15-18-54-19-16-51/h5-14,21-25H,15-20H2,1-4H3,(H,44,49)(H,42,45,48)(H2,46,47,53).
What are the key properties of 1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 753.87 g/mol, XLogP of 7.58, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 137045442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).