1-(3-amino-5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

C32H37N5O3 — CID 10187149

IUPAC1-(3-amino-5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESCOc1c(N)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12
InChIInChI=1S/C32H37N5O3/c1-32(2,3)22-17-27(33)30(39-4)29(18-22)36-31(38)35-28-12-11-24(25-7-5-6-8-26(25)28)21-9-10-23(34-19-21)20-37-13-15-40-16-14-37/h5-12,17-19H,13-16,20,33H2,1-4H3,(H2,35,36,38)
InChIKeyPZXHLFLLNPJDJD-UHFFFAOYSA-N
MW539.68 g/mol
LogP6.27
Rot. Bonds6

About 1-(3-amino-5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

1-(3-amino-5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 10187149) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is 1-(3-amino-5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(3-amino-5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
PubChem CID10187149
Molecular FormulaC32H37N5O3
Molecular Weight539.68 g/mol
Exact Mass539.29
IUPAC Name1-(3-amino-5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESCOc1c(N)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12
InChIInChI=1S/C32H37N5O3/c1-32(2,3)22-17-27(33)30(39-4)29(18-22)36-31(38)35-28-12-11-24(25-7-5-6-8-26(25)28)21-9-10-23(34-19-21)20-37-13-15-40-16-14-37/h5-12,17-19H,13-16,20,33H2,1-4H3,(H2,35,36,38)
InChIKeyPZXHLFLLNPJDJD-UHFFFAOYSA-N
XLogP6.27
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The IUPAC name of 1-(3-amino-5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 10187149) is 1-(3-amino-5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.
What is the SMILES notation for 1-(3-amino-5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The canonical SMILES for 1-(3-amino-5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is COc1c(N)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12.
What is the InChIKey of 1-(3-amino-5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The InChIKey is PZXHLFLLNPJDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-32(2,3)22-17-27(33)30(39-4)29(18-22)36-31(38)35-28-12-11-24(25-7-5-6-8-26(25)28)21-9-10-23(34-19-21)20-37-13-15-40-16-14-37/h5-12,17-19H,13-16,20,33H2,1-4H3,(H2,35,36,38).
What are the key properties of 1-(3-amino-5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
1-(3-amino-5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 539.68 g/mol, XLogP of 6.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-tert-butyl-2-methoxyphenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 10187149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).