1-[4-[3,4-bis(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

C41H48N6O3 — CID 10153495

IUPAC1-[4-[3,4-bis(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)c(CN4CCOCC4)c3)c3ccccc23)cc1
InChIInChI=1S/C41H48N6O3/c1-29-9-13-33(14-10-29)47-39(26-38(44-47)41(2,3)4)43-40(48)42-37-16-15-34(35-7-5-6-8-36(35)37)30-11-12-31(27-45-17-21-49-22-18-45)32(25-30)28-46-19-23-50-24-20-46/h5-16,25-26H,17-24,27-28H2,1-4H3,(H2,42,43,48)
InChIKeyDZMINIWMQATNMZ-UHFFFAOYSA-N
MW672.87 g/mol
LogP7.61
Rot. Bonds8

About 1-[4-[3,4-bis(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

1-[4-[3,4-bis(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 10153495) has the molecular formula C41H48N6O3 and a molecular weight of 672.87 g/mol. Its IUPAC name is 1-[4-[3,4-bis(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[4-[3,4-bis(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
PubChem CID10153495
Molecular FormulaC41H48N6O3
Molecular Weight672.87 g/mol
Exact Mass672.38
IUPAC Name1-[4-[3,4-bis(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)c(CN4CCOCC4)c3)c3ccccc23)cc1
InChIInChI=1S/C41H48N6O3/c1-29-9-13-33(14-10-29)47-39(26-38(44-47)41(2,3)4)43-40(48)42-37-16-15-34(35-7-5-6-8-36(35)37)30-11-12-31(27-45-17-21-49-22-18-45)32(25-30)28-46-19-23-50-24-20-46/h5-16,25-26H,17-24,27-28H2,1-4H3,(H2,42,43,48)
InChIKeyDZMINIWMQATNMZ-UHFFFAOYSA-N
XLogP7.61
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.87
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(morpholin-4-ylmethyl)naphthalen-1-yl]urea
CID 10141622
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[5-(morpholin-4-ylmethyl)-1H-imidazol-2-yl]naphthalen-1-yl]urea
CID 90823270
1-[3-tert-butyl-1-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[4-[2-(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]urea
CID 54160224
1-[3-tert-butyl-1-(2-methoxypyrimidin-5-yl)pyrazol-5-yl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
CID 22217964
1-[3-tert-butyl-1-(2-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[2-(morpholin-4-ylmethyl)pyrimidin-5-yl]naphthalen-1-yl]urea
CID 91110049
1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[6-(1-morpholin-4-ylpropyl)-3-pyridinyl]naphthalen-1-yl]urea
CID 22217892
1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]naphthalen-1-yl]urea
CID 11570946
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[6-(thiomorpholine-4-carbonyl)-3-pyridinyl]naphthalen-1-yl]urea
CID 22217754
N-[4-[3-tert-butyl-5-[[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]carbamoylamino]pyrazol-1-yl]phenyl]acetamide
CID 11731461
1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[3-(oxan-4-ylmethyl)phenyl]naphthalen-1-yl]urea
CID 10129023
1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[6-(oxan-4-ylamino)-3-pyridinyl]naphthalen-1-yl]urea
CID 22218058
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(4-morpholin-4-ylbutylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 46235696

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,4-bis(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The IUPAC name of 1-[4-[3,4-bis(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (CID 10153495) is 1-[4-[3,4-bis(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-[4-[3,4-bis(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-[4-[3,4-bis(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)c(CN4CCOCC4)c3)c3ccccc23)cc1.
What is the InChIKey of 1-[4-[3,4-bis(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The InChIKey is DZMINIWMQATNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N6O3/c1-29-9-13-33(14-10-29)47-39(26-38(44-47)41(2,3)4)43-40(48)42-37-16-15-34(35-7-5-6-8-36(35)37)30-11-12-31(27-45-17-21-49-22-18-45)32(25-30)28-46-19-23-50-24-20-46/h5-16,25-26H,17-24,27-28H2,1-4H3,(H2,42,43,48).
What are the key properties of 1-[4-[3,4-bis(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
1-[4-[3,4-bis(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 672.87 g/mol, XLogP of 7.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,4-bis(morpholin-4-ylmethyl)phenyl]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 10153495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).