3-[[4-[4-[[1-(3,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide

C43H47N9O5 — CID 73330585

IUPAC3-[[4-[4-[[1-(3,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)C)nn4-c4ccc(C)c(C)c4)c4ccccc34)n2)cc(C(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C43H47N9O5/c1-27(2)37-26-39(52(50-37)32-11-10-28(3)29(4)22-32)48-43(54)47-36-12-13-38(35-9-7-6-8-34(35)36)57-40-14-15-45-42(49-40)46-31-23-30(24-33(25-31)55-5)41(53)44-16-17-51-18-20-56-21-19-51/h6-15,22-27H,16-21H2,1-5H3,(H,44,53)(H,45,46,49)(H2,47,48,54)
InChIKeyTYBHAECIGHGJDF-UHFFFAOYSA-N
MW769.91 g/mol
LogP7.81
Rot. Bonds13

About 3-[[4-[4-[[1-(3,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide

3-[[4-[4-[[1-(3,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 73330585) has the molecular formula C43H47N9O5 and a molecular weight of 769.91 g/mol. Its IUPAC name is 3-[[4-[4-[[1-(3,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-[[4-[4-[[1-(3,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID73330585
Molecular FormulaC43H47N9O5
Molecular Weight769.91 g/mol
Exact Mass769.37
IUPAC Name3-[[4-[4-[[1-(3,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)C)nn4-c4ccc(C)c(C)c4)c4ccccc34)n2)cc(C(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C43H47N9O5/c1-27(2)37-26-39(52(50-37)32-11-10-28(3)29(4)22-32)48-43(54)47-36-12-13-38(35-9-7-6-8-34(35)36)57-40-14-15-45-42(49-40)46-31-23-30(24-33(25-31)55-5)41(53)44-16-17-51-18-20-56-21-19-51/h6-15,22-27H,16-21H2,1-5H3,(H,44,53)(H,45,46,49)(H2,47,48,54)
InChIKeyTYBHAECIGHGJDF-UHFFFAOYSA-N
XLogP7.81
TPSA156.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.91
LogP ≤ 57.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-[[4-[4-[[1-(3,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[[1-(3,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-[[4-[4-[[1-(3,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide (CID 73330585) is 3-[[4-[4-[[1-(3,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-[[4-[4-[[1-(3,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-[[4-[4-[[1-(3,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide is COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)C)nn4-c4ccc(C)c(C)c4)c4ccccc34)n2)cc(C(=O)NCCN2CCOCC2)c1.
What is the InChIKey of 3-[[4-[4-[[1-(3,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is TYBHAECIGHGJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47N9O5/c1-27(2)37-26-39(52(50-37)32-11-10-28(3)29(4)22-32)48-43(54)47-36-12-13-38(35-9-7-6-8-34(35)36)57-40-14-15-45-42(49-40)46-31-23-30(24-33(25-31)55-5)41(53)44-16-17-51-18-20-56-21-19-51/h6-15,22-27H,16-21H2,1-5H3,(H,44,53)(H,45,46,49)(H2,47,48,54).
What are the key properties of 3-[[4-[4-[[1-(3,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide?
3-[[4-[4-[[1-(3,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 769.91 g/mol, XLogP of 7.81, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[[1-(3,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 73330585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).