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

C43H45N9O7 — CID 73330587

IUPAC3-methoxy-5-[[4-[4-[[1-(4-methoxyphenyl)-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1ccc(-n2nc(C3CCCO3)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(OC)cc(C(=O)NCCN5CCOCC5)c4)n3)c3ccccc23)cc1
InChIInChI=1S/C43H45N9O7/c1-55-31-11-9-30(10-12-31)52-39(27-36(50-52)38-8-5-21-58-38)48-43(54)47-35-13-14-37(34-7-4-3-6-33(34)35)59-40-15-16-45-42(49-40)46-29-24-28(25-32(26-29)56-2)41(53)44-17-18-51-19-22-57-23-20-51/h3-4,6-7,9-16,24-27,38H,5,8,17-23H2,1-2H3,(H,44,53)(H,45,46,49)(H2,47,48,54)
InChIKeyPHYNOASHTRVCHA-UHFFFAOYSA-N
MW799.89 g/mol
LogP6.93
Rot. Bonds14

About 3-methoxy-5-[[4-[4-[[1-(4-methoxyphenyl)-3-(oxolan-2-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-2-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 73330587) 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-2-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-2-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID73330587
Molecular FormulaC43H45N9O7
Molecular Weight799.89 g/mol
Exact Mass799.34
IUPAC Name3-methoxy-5-[[4-[4-[[1-(4-methoxyphenyl)-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1ccc(-n2nc(C3CCCO3)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(OC)cc(C(=O)NCCN5CCOCC5)c4)n3)c3ccccc23)cc1
InChIInChI=1S/C43H45N9O7/c1-55-31-11-9-30(10-12-31)52-39(27-36(50-52)38-8-5-21-58-38)48-43(54)47-35-13-14-37(34-7-4-3-6-33(34)35)59-40-15-16-45-42(49-40)46-29-24-28(25-32(26-29)56-2)41(53)44-17-18-51-19-22-57-23-20-51/h3-4,6-7,9-16,24-27,38H,5,8,17-23H2,1-2H3,(H,44,53)(H,45,46,49)(H2,47,48,54)
InChIKeyPHYNOASHTRVCHA-UHFFFAOYSA-N
XLogP6.93
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 ≤ 56.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 3-methoxy-5-[[4-[4-[[1-(4-methoxyphenyl)-3-(oxolan-2-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

1-{5-tert-Butyl-2-[3-(2-dimethylamino-ethoxy)-phenyl]-2H-pyrazol-3-yl}-3-{(1S,4R)-4-[3-((R)-2-methyl-piperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yloxy]-1,2,3,4-tetrahydro-naphthalen-1-yl}-urea
CID 86687207
1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 86687301
1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 89612300
1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 89624068
1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 89624283
1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[(1S,4R)-4-[[3-[(2S)-2-methylcyclohexyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 168293851
N-(4-((4-(3-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)ureido)naphthalen-1-yloxy)methyl)pyridin-2-yl)-2-morpholinoacetamide
CID 45257075
1-[3-Tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 73295496
1-[1-[4-(2-Morpholin-4-ylethoxy)phenyl]-3-propan-2-ylpyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 73295834
1-[3-Tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 73296004
1-[3-Tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 73296324
1-[3-Tert-butyl-1-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 73297080

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[[4-[4-[[1-(4-methoxyphenyl)-3-(oxolan-2-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-2-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (CID 73330587) is 3-methoxy-5-[[4-[4-[[1-(4-methoxyphenyl)-3-(oxolan-2-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-2-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-2-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is COc1ccc(-n2nc(C3CCCO3)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-2-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is PHYNOASHTRVCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N9O7/c1-55-31-11-9-30(10-12-31)52-39(27-36(50-52)38-8-5-21-58-38)48-43(54)47-35-13-14-37(34-7-4-3-6-33(34)35)59-40-15-16-45-42(49-40)46-29-24-28(25-32(26-29)56-2)41(53)44-17-18-51-19-22-57-23-20-51/h3-4,6-7,9-16,24-27,38H,5,8,17-23H2,1-2H3,(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-2-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-2-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 6.93, 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-2-yl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 73330587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).