1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-[2-(methylamino)pyrimidin-4-yl]ethoxy]naphthalen-1-yl]urea

C28H33N7O2 — CID 22379778

IUPAC1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-[2-(methylamino)pyrimidin-4-yl]ethoxy]naphthalen-1-yl]urea
SMILESCNc1nccc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C3CC3)c3ccccc23)n1
InChIInChI=1S/C28H33N7O2/c1-28(2,3)24-17-25(35(34-24)19-9-10-19)33-27(36)32-22-11-12-23(21-8-6-5-7-20(21)22)37-16-14-18-13-15-30-26(29-4)31-18/h5-8,11-13,15,17,19H,9-10,14,16H2,1-4H3,(H,29,30,31)(H2,32,33,36)
InChIKeyINWZRCSMHCKSLC-UHFFFAOYSA-N
MW499.62 g/mol
LogP5.77
Rot. Bonds8

About 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-[2-(methylamino)pyrimidin-4-yl]ethoxy]naphthalen-1-yl]urea

1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-[2-(methylamino)pyrimidin-4-yl]ethoxy]naphthalen-1-yl]urea (PubChem CID 22379778) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-[2-(methylamino)pyrimidin-4-yl]ethoxy]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-[2-(methylamino)pyrimidin-4-yl]ethoxy]naphthalen-1-yl]urea
PubChem CID22379778
Molecular FormulaC28H33N7O2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Name1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-[2-(methylamino)pyrimidin-4-yl]ethoxy]naphthalen-1-yl]urea
SMILESCNc1nccc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C3CC3)c3ccccc23)n1
InChIInChI=1S/C28H33N7O2/c1-28(2,3)24-17-25(35(34-24)19-9-10-19)33-27(36)32-22-11-12-23(21-8-6-5-7-20(21)22)37-16-14-18-13-15-30-26(29-4)31-18/h5-8,11-13,15,17,19H,9-10,14,16H2,1-4H3,(H,29,30,31)(H2,32,33,36)
InChIKeyINWZRCSMHCKSLC-UHFFFAOYSA-N
XLogP5.77
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-[2-(methylamino)pyrimidin-4-yl]ethoxy]naphthalen-1-yl]urea?
The IUPAC name of 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-[2-(methylamino)pyrimidin-4-yl]ethoxy]naphthalen-1-yl]urea (CID 22379778) is 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-[2-(methylamino)pyrimidin-4-yl]ethoxy]naphthalen-1-yl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-[2-(methylamino)pyrimidin-4-yl]ethoxy]naphthalen-1-yl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-[2-(methylamino)pyrimidin-4-yl]ethoxy]naphthalen-1-yl]urea is CNc1nccc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3C3CC3)c3ccccc23)n1.
What is the InChIKey of 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-[2-(methylamino)pyrimidin-4-yl]ethoxy]naphthalen-1-yl]urea?
The InChIKey is INWZRCSMHCKSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-28(2,3)24-17-25(35(34-24)19-9-10-19)33-27(36)32-22-11-12-23(21-8-6-5-7-20(21)22)37-16-14-18-13-15-30-26(29-4)31-18/h5-8,11-13,15,17,19H,9-10,14,16H2,1-4H3,(H,29,30,31)(H2,32,33,36).
What are the key properties of 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-[2-(methylamino)pyrimidin-4-yl]ethoxy]naphthalen-1-yl]urea?
1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-[2-(methylamino)pyrimidin-4-yl]ethoxy]naphthalen-1-yl]urea has a molecular weight of 499.62 g/mol, XLogP of 5.77, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-cyclopropylpyrazol-5-yl)-3-[4-[2-[2-(methylamino)pyrimidin-4-yl]ethoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 22379778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).