1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[[2-[(7-methyl-1H-indazol-5-yl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea

C43H45N9O4 — CID 118243869

IUPAC1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[[2-[(7-methyl-1H-indazol-5-yl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
SMILESCc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(OCCN5CCOCC5)cc4)c4ccccc34)ccn2)cc2cn[nH]c12
InChIInChI=1S/C43H45N9O4/c1-28-23-30(24-29-27-45-49-41(28)29)46-39-25-33(15-16-44-39)56-37-14-13-36(34-7-5-6-8-35(34)37)47-42(53)48-40-26-38(43(2,3)4)50-52(40)31-9-11-32(12-10-31)55-22-19-51-17-20-54-21-18-51/h5-16,23-27H,17-22H2,1-4H3,(H,44,46)(H,45,49)(H2,47,48,53)
InChIKeyZJPSMPSDMNGXHT-UHFFFAOYSA-N
MW751.89 g/mol
LogP8.79
Rot. Bonds11

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

1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[[2-[(7-methyl-1H-indazol-5-yl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea (PubChem CID 118243869) has the molecular formula C43H45N9O4 and a molecular weight of 751.89 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[[2-[(7-methyl-1H-indazol-5-yl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[[2-[(7-methyl-1H-indazol-5-yl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
PubChem CID118243869
Molecular FormulaC43H45N9O4
Molecular Weight751.89 g/mol
Exact Mass751.36
IUPAC Name1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[[2-[(7-methyl-1H-indazol-5-yl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
SMILESCc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(OCCN5CCOCC5)cc4)c4ccccc34)ccn2)cc2cn[nH]c12
InChIInChI=1S/C43H45N9O4/c1-28-23-30(24-29-27-45-49-41(28)29)46-39-25-33(15-16-44-39)56-37-14-13-36(34-7-5-6-8-35(34)37)47-42(53)48-40-26-38(43(2,3)4)50-52(40)31-9-11-32(12-10-31)55-22-19-51-17-20-54-21-18-51/h5-16,23-27H,17-22H2,1-4H3,(H,44,46)(H,45,49)(H2,47,48,53)
InChIKeyZJPSMPSDMNGXHT-UHFFFAOYSA-N
XLogP8.79
TPSA143.48 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.89
LogP ≤ 58.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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-[(7-methyl-1H-indazol-5-yl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[[2-[(7-methyl-1H-indazol-5-yl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea (CID 118243869) is 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[[2-[(7-methyl-1H-indazol-5-yl)amino]-4-pyridinyl]oxy]naphthalen-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-[(7-methyl-1H-indazol-5-yl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[[2-[(7-methyl-1H-indazol-5-yl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea is Cc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(OCCN5CCOCC5)cc4)c4ccccc34)ccn2)cc2cn[nH]c12.
What is the InChIKey of 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[[2-[(7-methyl-1H-indazol-5-yl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?
The InChIKey is ZJPSMPSDMNGXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N9O4/c1-28-23-30(24-29-27-45-49-41(28)29)46-39-25-33(15-16-44-39)56-37-14-13-36(34-7-5-6-8-35(34)37)47-42(53)48-40-26-38(43(2,3)4)50-52(40)31-9-11-32(12-10-31)55-22-19-51-17-20-54-21-18-51/h5-16,23-27H,17-22H2,1-4H3,(H,44,46)(H,45,49)(H2,47,48,53).
What are the key properties of 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[[2-[(7-methyl-1H-indazol-5-yl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?
1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[[2-[(7-methyl-1H-indazol-5-yl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea has a molecular weight of 751.89 g/mol, XLogP of 8.79, 11 rotatable bonds, 4 hydrogen bond donors, and 10 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-[(7-methyl-1H-indazol-5-yl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 118243869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).