3-[[6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide

C43H47N9O5 — CID 73331169

IUPAC3-[[6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c4ccccc34)ncn2)cc(C(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C43H47N9O5/c1-28-10-12-31(13-11-28)52-39(25-37(50-52)43(2,3)4)49-42(54)48-35-14-15-36(34-9-7-6-8-33(34)35)57-40-26-38(45-27-46-40)47-30-22-29(23-32(24-30)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,45,46,47)(H2,48,49,54)
InChIKeyBZUHVULXCGBRBT-UHFFFAOYSA-N
MW769.91 g/mol
LogP7.67
Rot. Bonds12

About 3-[[6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide

3-[[6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 73331169) has the molecular formula C43H47N9O5 and a molecular weight of 769.91 g/mol. Its IUPAC name is 3-[[6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-[[6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID73331169
Molecular FormulaC43H47N9O5
Molecular Weight769.91 g/mol
Exact Mass769.37
IUPAC Name3-[[6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c4ccccc34)ncn2)cc(C(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C43H47N9O5/c1-28-10-12-31(13-11-28)52-39(25-37(50-52)43(2,3)4)49-42(54)48-35-14-15-36(34-9-7-6-8-33(34)35)57-40-26-38(45-27-46-40)47-30-22-29(23-32(24-30)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,45,46,47)(H2,48,49,54)
InChIKeyBZUHVULXCGBRBT-UHFFFAOYSA-N
XLogP7.67
TPSA156.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.91
LogP ≤ 57.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-[[6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide (CID 73331169) is 3-[[6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-[[6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-[[6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide is COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c4ccccc34)ncn2)cc(C(=O)NCCN2CCOCC2)c1.
What is the InChIKey of 3-[[6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is BZUHVULXCGBRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47N9O5/c1-28-10-12-31(13-11-28)52-39(25-37(50-52)43(2,3)4)49-42(54)48-35-14-15-36(34-9-7-6-8-33(34)35)57-40-26-38(45-27-46-40)47-30-22-29(23-32(24-30)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,45,46,47)(H2,48,49,54).
What are the key properties of 3-[[6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide?
3-[[6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 769.91 g/mol, XLogP of 7.67, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-5-methoxy-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 73331169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).