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

C42H44BrN9O4 — CID 130207121

IUPAC3-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
SMILESCCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(Br)cc(C(=O)NCCN5CCOCC5)c4)n3)c3ccccc23)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C42H44BrN9O4/c1-3-4-7-31-27-38(52(50-31)33-12-10-28(2)11-13-33)48-42(54)47-36-14-15-37(35-9-6-5-8-34(35)36)56-39-16-17-45-41(49-39)46-32-25-29(24-30(43)26-32)40(53)44-18-19-51-20-22-55-23-21-51/h5-6,8-17,24-27H,3-4,7,18-23H2,1-2H3,(H,44,53)(H,45,46,49)(H2,47,48,54)
InChIKeyBFBACQYGDBYVDL-UHFFFAOYSA-N
MW818.78 g/mol
LogP8.47
Rot. Bonds14

About 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

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 (PubChem CID 130207121) has the molecular formula C42H44BrN9O4 and a molecular weight of 818.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID130207121
Molecular FormulaC42H44BrN9O4
Molecular Weight818.78 g/mol
Exact Mass817.27
IUPAC Name3-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
SMILESCCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(Br)cc(C(=O)NCCN5CCOCC5)c4)n3)c3ccccc23)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C42H44BrN9O4/c1-3-4-7-31-27-38(52(50-31)33-12-10-28(2)11-13-33)48-42(54)47-36-14-15-37(35-9-6-5-8-34(35)36)56-39-16-17-45-41(49-39)46-32-25-29(24-30(43)26-32)40(53)44-18-19-51-20-22-55-23-21-51/h5-6,8-17,24-27H,3-4,7,18-23H2,1-2H3,(H,44,53)(H,45,46,49)(H2,47,48,54)
InChIKeyBFBACQYGDBYVDL-UHFFFAOYSA-N
XLogP8.47
TPSA147.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.78
LogP ≤ 58.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

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-methylphenyl)-3-trimethylsilylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 73332720
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
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-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
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
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 130315348
1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 90004599
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
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[(1-methyl-2-oxo-3H-indol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 144581991
1-[3-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 144581972
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(Br)cc(C(=O)NCCN5CCOCC5)c4)n3)c3ccccc23)n(-c2ccc(C)cc2)n1.
What is the InChIKey of 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?
The InChIKey is BFBACQYGDBYVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44BrN9O4/c1-3-4-7-31-27-38(52(50-31)33-12-10-28(2)11-13-33)48-42(54)47-36-14-15-37(35-9-6-5-8-34(35)36)56-39-16-17-45-41(49-39)46-32-25-29(24-30(43)26-32)40(53)44-18-19-51-20-22-55-23-21-51/h5-6,8-17,24-27H,3-4,7,18-23H2,1-2H3,(H,44,53)(H,45,46,49)(H2,47,48,54).
What are the key properties of 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?
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 has a molecular weight of 818.78 g/mol, XLogP of 8.47, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130207121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).