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

C40H43N9O4 — CID 73330724

IUPACN-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)NCCN(C)C)c1
InChIInChI=1S/C40H43N9O4/c1-25(2)34-24-36(49(47-34)29-13-11-26(3)12-14-29)45-40(51)44-33-15-16-35(32-10-8-7-9-31(32)33)53-37-17-18-42-39(46-37)43-28-21-27(22-30(23-28)52-6)38(50)41-19-20-48(4)5/h7-18,21-25H,19-20H2,1-6H3,(H,41,50)(H,42,43,46)(H2,44,45,51)
InChIKeyRNGNGIHVGNTTHO-UHFFFAOYSA-N
MW713.84 g/mol
LogP7.73
Rot. Bonds13

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

N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide (PubChem CID 73330724) has the molecular formula C40H43N9O4 and a molecular weight of 713.84 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide
PubChem CID73330724
Molecular FormulaC40H43N9O4
Molecular Weight713.84 g/mol
Exact Mass713.34
IUPAC NameN-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)NCCN(C)C)c1
InChIInChI=1S/C40H43N9O4/c1-25(2)34-24-36(49(47-34)29-13-11-26(3)12-14-29)45-40(51)44-33-15-16-35(32-10-8-7-9-31(32)33)53-37-17-18-42-39(46-37)43-28-21-27(22-30(23-28)52-6)38(50)41-19-20-48(4)5/h7-18,21-25H,19-20H2,1-6H3,(H,41,50)(H,42,43,46)(H2,44,45,51)
InChIKeyRNGNGIHVGNTTHO-UHFFFAOYSA-N
XLogP7.73
TPSA147.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.84
LogP ≤ 57.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide (CID 73330724) is N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide is COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)NCCN(C)C)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide?
The InChIKey is RNGNGIHVGNTTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N9O4/c1-25(2)34-24-36(49(47-34)29-13-11-26(3)12-14-29)45-40(51)44-33-15-16-35(32-10-8-7-9-31(32)33)53-37-17-18-42-39(46-37)43-28-21-27(22-30(23-28)52-6)38(50)41-19-20-48(4)5/h7-18,21-25H,19-20H2,1-6H3,(H,41,50)(H,42,43,46)(H2,44,45,51).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide?
N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide has a molecular weight of 713.84 g/mol, XLogP of 7.73, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 73330724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).