3-methoxy-5-[[4-[4-[[1-(4-methoxyphenyl)-3-(oxolan-3-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide

C43H45N9O7 — CID 73330726

IUPAC3-methoxy-5-[[4-[4-[[1-(4-methoxyphenyl)-3-(oxolan-3-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1ccc(-n2nc(C3CCOC3)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(OC)cc(C(=O)NCCN5CCOCC5)c4)n3)c3ccccc23)cc1
InChIInChI=1S/C43H45N9O7/c1-55-32-9-7-31(8-10-32)52-39(26-37(50-52)28-14-20-58-27-28)48-43(54)47-36-11-12-38(35-6-4-3-5-34(35)36)59-40-13-15-45-42(49-40)46-30-23-29(24-33(25-30)56-2)41(53)44-16-17-51-18-21-57-22-19-51/h3-13,15,23-26,28H,14,16-22,27H2,1-2H3,(H,44,53)(H,45,46,49)(H2,47,48,54)
InChIKeyIYRPCWRKUVTLQK-UHFFFAOYSA-N
MW799.89 g/mol
LogP6.58
Rot. Bonds14

About 3-methoxy-5-[[4-[4-[[1-(4-methoxyphenyl)-3-(oxolan-3-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide

3-methoxy-5-[[4-[4-[[1-(4-methoxyphenyl)-3-(oxolan-3-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 73330726) has the molecular formula C43H45N9O7 and a molecular weight of 799.89 g/mol. Its IUPAC name is 3-methoxy-5-[[4-[4-[[1-(4-methoxyphenyl)-3-(oxolan-3-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-methoxy-5-[[4-[4-[[1-(4-methoxyphenyl)-3-(oxolan-3-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID73330726
Molecular FormulaC43H45N9O7
Molecular Weight799.89 g/mol
Exact Mass799.34
IUPAC Name3-methoxy-5-[[4-[4-[[1-(4-methoxyphenyl)-3-(oxolan-3-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1ccc(-n2nc(C3CCOC3)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(OC)cc(C(=O)NCCN5CCOCC5)c4)n3)c3ccccc23)cc1
InChIInChI=1S/C43H45N9O7/c1-55-32-9-7-31(8-10-32)52-39(26-37(50-52)28-14-20-58-27-28)48-43(54)47-36-11-12-38(35-6-4-3-5-34(35)36)59-40-13-15-45-42(49-40)46-30-23-29(24-33(25-30)56-2)41(53)44-16-17-51-18-21-57-22-19-51/h3-13,15,23-26,28H,14,16-22,27H2,1-2H3,(H,44,53)(H,45,46,49)(H2,47,48,54)
InChIKeyIYRPCWRKUVTLQK-UHFFFAOYSA-N
XLogP6.58
TPSA175.25 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.89
LogP ≤ 56.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 3-methoxy-5-[[4-[4-[[1-(4-methoxyphenyl)-3-(oxolan-3-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide with MolForge

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Related Compounds

3-methoxy-5-[[4-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 73332800
3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 73332720
3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 131991351
3-methoxy-5-[[4-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 73331165
deuterio(iodo)methane;3-methoxy-5-[[6-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 160946218
3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 73330654
3-bromo-5-[[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 130207121
3-ethynyl-5-[[4-[4-[[1-(4-methylphenyl)-3-(trimethyl-λ4-sulfanyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 126728605
deuterio(iodo)methane;methane;3-[[4-[4-[[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide
CID 161480885
N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-pentan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide
CID 144572967
1-[3-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 144581995
1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 137045433

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[[4-[4-[[1-(4-methoxyphenyl)-3-(oxolan-3-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-methoxy-5-[[4-[4-[[1-(4-methoxyphenyl)-3-(oxolan-3-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (CID 73330726) is 3-methoxy-5-[[4-[4-[[1-(4-methoxyphenyl)-3-(oxolan-3-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-methoxy-5-[[4-[4-[[1-(4-methoxyphenyl)-3-(oxolan-3-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-methoxy-5-[[4-[4-[[1-(4-methoxyphenyl)-3-(oxolan-3-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is COc1ccc(-n2nc(C3CCOC3)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(OC)cc(C(=O)NCCN5CCOCC5)c4)n3)c3ccccc23)cc1.
What is the InChIKey of 3-methoxy-5-[[4-[4-[[1-(4-methoxyphenyl)-3-(oxolan-3-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is IYRPCWRKUVTLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N9O7/c1-55-32-9-7-31(8-10-32)52-39(26-37(50-52)28-14-20-58-27-28)48-43(54)47-36-11-12-38(35-6-4-3-5-34(35)36)59-40-13-15-45-42(49-40)46-30-23-29(24-33(25-30)56-2)41(53)44-16-17-51-18-21-57-22-19-51/h3-13,15,23-26,28H,14,16-22,27H2,1-2H3,(H,44,53)(H,45,46,49)(H2,47,48,54).
What are the key properties of 3-methoxy-5-[[4-[4-[[1-(4-methoxyphenyl)-3-(oxolan-3-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
3-methoxy-5-[[4-[4-[[1-(4-methoxyphenyl)-3-(oxolan-3-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 799.89 g/mol, XLogP of 6.58, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[[4-[4-[[1-(4-methoxyphenyl)-3-(oxolan-3-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 73330726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).