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

C43H47N9O5 — CID 73331026

IUPAC3-methoxy-N-methyl-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)N(C)CCN2CCOCC2)c1
InChIInChI=1S/C43H47N9O5/c1-28(2)37-27-39(52(49-37)32-12-10-29(3)11-13-32)47-43(54)46-36-14-15-38(35-9-7-6-8-34(35)36)57-40-16-17-44-42(48-40)45-31-24-30(25-33(26-31)55-5)41(53)50(4)18-19-51-20-22-56-23-21-51/h6-17,24-28H,18-23H2,1-5H3,(H,44,45,48)(H2,46,47,54)
InChIKeyPDFAYXCJHTYGHT-UHFFFAOYSA-N
MW769.91 g/mol
LogP7.84
Rot. Bonds13

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

3-methoxy-N-methyl-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 73331026) has the molecular formula C43H47N9O5 and a molecular weight of 769.91 g/mol. Its IUPAC name is 3-methoxy-N-methyl-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-methoxy-N-methyl-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID73331026
Molecular FormulaC43H47N9O5
Molecular Weight769.91 g/mol
Exact Mass769.37
IUPAC Name3-methoxy-N-methyl-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)N(C)CCN2CCOCC2)c1
InChIInChI=1S/C43H47N9O5/c1-28(2)37-27-39(52(49-37)32-12-10-29(3)11-13-32)47-43(54)46-36-14-15-38(35-9-7-6-8-34(35)36)57-40-16-17-44-42(48-40)45-31-24-30(25-33(26-31)55-5)41(53)50(4)18-19-51-20-22-56-23-21-51/h6-17,24-28H,18-23H2,1-5H3,(H,44,45,48)(H2,46,47,54)
InChIKeyPDFAYXCJHTYGHT-UHFFFAOYSA-N
XLogP7.84
TPSA148.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.91
LogP ≤ 57.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-methyl-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-methoxy-N-methyl-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (CID 73331026) is 3-methoxy-N-methyl-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-methoxy-N-methyl-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-methoxy-N-methyl-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)N(C)CCN2CCOCC2)c1.
What is the InChIKey of 3-methoxy-N-methyl-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is PDFAYXCJHTYGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47N9O5/c1-28(2)37-27-39(52(49-37)32-12-10-29(3)11-13-32)47-43(54)46-36-14-15-38(35-9-7-6-8-34(35)36)57-40-16-17-44-42(48-40)45-31-24-30(25-33(26-31)55-5)41(53)50(4)18-19-51-20-22-56-23-21-51/h6-17,24-28H,18-23H2,1-5H3,(H,44,45,48)(H2,46,47,54).
What are the key properties of 3-methoxy-N-methyl-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
3-methoxy-N-methyl-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 769.91 g/mol, XLogP of 7.84, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-methyl-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 73331026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).