5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-2H-indazole-3-carboxamide

C43H45N11O4 — CID 137045402

IUPAC5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-2H-indazole-3-carboxamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5n[nH]c(C(=O)NCCN6CCOCC6)c5c4)n3)c3ccccc23)cc1
InChIInChI=1S/C43H45N11O4/c1-27-9-12-29(13-10-27)54-37(26-36(52-54)43(2,3)4)48-42(56)47-33-15-16-35(31-8-6-5-7-30(31)33)58-38-17-18-45-41(49-38)46-28-11-14-34-32(25-28)39(51-50-34)40(55)44-19-20-53-21-23-57-24-22-53/h5-18,25-26H,19-24H2,1-4H3,(H,44,55)(H,50,51)(H,45,46,49)(H2,47,48,56)
InChIKeyOTQOZFYTAOFNOL-UHFFFAOYSA-N
MW779.91 g/mol
LogP7.54
Rot. Bonds11

About 5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-2H-indazole-3-carboxamide

5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-2H-indazole-3-carboxamide (PubChem CID 137045402) has the molecular formula C43H45N11O4 and a molecular weight of 779.91 g/mol. Its IUPAC name is 5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-2H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-2H-indazole-3-carboxamide
PubChem CID137045402
Molecular FormulaC43H45N11O4
Molecular Weight779.91 g/mol
Exact Mass779.37
IUPAC Name5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-2H-indazole-3-carboxamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5n[nH]c(C(=O)NCCN6CCOCC6)c5c4)n3)c3ccccc23)cc1
InChIInChI=1S/C43H45N11O4/c1-27-9-12-29(13-10-27)54-37(26-36(52-54)43(2,3)4)48-42(56)47-33-15-16-35(31-8-6-5-7-30(31)33)58-38-17-18-45-41(49-38)46-28-11-14-34-32(25-28)39(51-50-34)40(55)44-19-20-53-21-23-57-24-22-53/h5-18,25-26H,19-24H2,1-4H3,(H,44,55)(H,50,51)(H,45,46,49)(H2,47,48,56)
InChIKeyOTQOZFYTAOFNOL-UHFFFAOYSA-N
XLogP7.54
TPSA176.24 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.91
LogP ≤ 57.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-2H-indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-2H-indazole-3-carboxamide?
The IUPAC name of 5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-2H-indazole-3-carboxamide (CID 137045402) is 5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-2H-indazole-3-carboxamide.
What is the SMILES notation for 5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-2H-indazole-3-carboxamide?
The canonical SMILES for 5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-2H-indazole-3-carboxamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5n[nH]c(C(=O)NCCN6CCOCC6)c5c4)n3)c3ccccc23)cc1.
What is the InChIKey of 5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-2H-indazole-3-carboxamide?
The InChIKey is OTQOZFYTAOFNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N11O4/c1-27-9-12-29(13-10-27)54-37(26-36(52-54)43(2,3)4)48-42(56)47-33-15-16-35(31-8-6-5-7-30(31)33)58-38-17-18-45-41(49-38)46-28-11-14-34-32(25-28)39(51-50-34)40(55)44-19-20-53-21-23-57-24-22-53/h5-18,25-26H,19-24H2,1-4H3,(H,44,55)(H,50,51)(H,45,46,49)(H2,47,48,56).
What are the key properties of 5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-2H-indazole-3-carboxamide?
5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-2H-indazole-3-carboxamide has a molecular weight of 779.91 g/mol, XLogP of 7.54, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-2H-indazole-3-carboxamide is sourced from PubChem (CID 137045402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).