1-[4-[2-(3-amino-4-pyridinyl)ethoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

C32H34N6O2 — CID 58416748

IUPAC1-[4-[2-(3-amino-4-pyridinyl)ethoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3ccncc3N)c3ccccc23)cc1
InChIInChI=1S/C32H34N6O2/c1-21-9-11-23(12-10-21)38-30(19-29(37-38)32(2,3)4)36-31(39)35-27-13-14-28(25-8-6-5-7-24(25)27)40-18-16-22-15-17-34-20-26(22)33/h5-15,17,19-20H,16,18,33H2,1-4H3,(H2,35,36,39)
InChIKeyCTLVZTMBHKZFIR-UHFFFAOYSA-N
MW534.66 g/mol
LogP6.87
Rot. Bonds7

About 1-[4-[2-(3-amino-4-pyridinyl)ethoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

1-[4-[2-(3-amino-4-pyridinyl)ethoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 58416748) has the molecular formula C32H34N6O2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 1-[4-[2-(3-amino-4-pyridinyl)ethoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[4-[2-(3-amino-4-pyridinyl)ethoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
PubChem CID58416748
Molecular FormulaC32H34N6O2
Molecular Weight534.66 g/mol
Exact Mass534.27
IUPAC Name1-[4-[2-(3-amino-4-pyridinyl)ethoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3ccncc3N)c3ccccc23)cc1
InChIInChI=1S/C32H34N6O2/c1-21-9-11-23(12-10-21)38-30(19-29(37-38)32(2,3)4)36-31(39)35-27-13-14-28(25-8-6-5-7-24(25)27)40-18-16-22-15-17-34-20-26(22)33/h5-15,17,19-20H,16,18,33H2,1-4H3,(H2,35,36,39)
InChIKeyCTLVZTMBHKZFIR-UHFFFAOYSA-N
XLogP6.87
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-amino-4-pyridinyl)ethoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The IUPAC name of 1-[4-[2-(3-amino-4-pyridinyl)ethoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (CID 58416748) is 1-[4-[2-(3-amino-4-pyridinyl)ethoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-[4-[2-(3-amino-4-pyridinyl)ethoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-[4-[2-(3-amino-4-pyridinyl)ethoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3ccncc3N)c3ccccc23)cc1.
What is the InChIKey of 1-[4-[2-(3-amino-4-pyridinyl)ethoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The InChIKey is CTLVZTMBHKZFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O2/c1-21-9-11-23(12-10-21)38-30(19-29(37-38)32(2,3)4)36-31(39)35-27-13-14-28(25-8-6-5-7-24(25)27)40-18-16-22-15-17-34-20-26(22)33/h5-15,17,19-20H,16,18,33H2,1-4H3,(H2,35,36,39).
What are the key properties of 1-[4-[2-(3-amino-4-pyridinyl)ethoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
1-[4-[2-(3-amino-4-pyridinyl)ethoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 534.66 g/mol, XLogP of 6.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-amino-4-pyridinyl)ethoxy]naphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 58416748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).