1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[6-(oxan-4-ylamino)-3-pyridinyl]naphthalen-1-yl]urea

C34H37N7O2 — CID 22218058

About 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[6-(oxan-4-ylamino)-3-pyridinyl]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[6-(oxan-4-ylamino)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 22218058) has the molecular formula C34H37N7O2 and a molecular weight of 575.72 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[6-(oxan-4-ylamino)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[6-(oxan-4-ylamino)-3-pyridinyl]naphthalen-1-yl]urea
• PubChem CID: 22218058
• Molecular Formula: C34H37N7O2
• Molecular Weight: 575.72 g/mol
• Exact Mass: 575.30
• IUPAC Name: 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[6-(oxan-4-ylamino)-3-pyridinyl]naphthalen-1-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(NC4CCOCC4)nc3)c3ccccc23)cn1
• InChI: InChI=1S/C34H37N7O2/c1-22-9-11-25(21-35-22)41-32(19-30(40-41)34(2,3)4)39-33(42)38-29-13-12-26(27-7-5-6-8-28(27)29)23-10-14-31(36-20-23)37-24-15-17-43-18-16-24/h5-14,19-21,24H,15-18H2,1-4H3,(H,36,37)(H2,38,39,42)
• InChIKey: WLOIMSRPDWSQAE-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 105.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.72
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[6-(oxan-4-ylamino)-3-pyridinyl]naphthalen-1-yl]urea?

The IUPAC name of 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) is 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[6-(oxan-4-ylamino)-3-pyridinyl]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[6-(oxan-4-ylamino)-3-pyridinyl]naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[6-(oxan-4-ylamino)-3-pyridinyl]naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(NC4CCOCC4)nc3)c3ccccc23)cn1.

What is the InChIKey of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[6-(oxan-4-ylamino)-3-pyridinyl]naphthalen-1-yl]urea?

The InChIKey is WLOIMSRPDWSQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O2/c1-22-9-11-25(21-35-22)41-32(19-30(40-41)34(2,3)4)39-33(42)38-29-13-12-26(27-7-5-6-8-28(27)29)23-10-14-31(36-20-23)37-24-15-17-43-18-16-24/h5-14,19-21,24H,15-18H2,1-4H3,(H,36,37)(H2,38,39,42).

What are the key properties of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[6-(oxan-4-ylamino)-3-pyridinyl]naphthalen-1-yl]urea?

1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[6-(oxan-4-ylamino)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 575.72 g/mol, XLogP of 7.32, 6 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-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[6-(oxan-4-ylamino)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 22218058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).