1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methoxypiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea

C42H45N9O4 — CID 118317615

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

1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methoxypiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea (PubChem CID 118317615) has the molecular formula C42H45N9O4 and a molecular weight of 739.88 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methoxypiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methoxypiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• PubChem CID: 118317615
• Molecular Formula: C42H45N9O4
• Molecular Weight: 739.88 g/mol
• Exact Mass: 739.36
• IUPAC Name: 1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methoxypiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• SMILES: COC1CCN(C(=O)c2cnc(Nc3cc(COc4ccc(NC(=O)Nc5cc(C(C)(C)C)nn5-c5cccc(C)c5)c5ccccc45)ccn3)cn2)CC1
• InChI: InChI=1S/C42H45N9O4/c1-27-9-8-10-29(21-27)51-39(23-36(49-51)42(2,3)4)48-41(53)46-33-13-14-35(32-12-7-6-11-31(32)33)55-26-28-15-18-43-37(22-28)47-38-25-44-34(24-45-38)40(52)50-19-16-30(54-5)17-20-50/h6-15,18,21-25,30H,16-17,19-20,26H2,1-5H3,(H,43,45,47)(H2,46,48,53)
• InChIKey: QISGVQKRVXSJAT-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 148.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.88
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methoxypiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methoxypiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea (CID 118317615) is 1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methoxypiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methoxypiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methoxypiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea is COC1CCN(C(=O)c2cnc(Nc3cc(COc4ccc(NC(=O)Nc5cc(C(C)(C)C)nn5-c5cccc(C)c5)c5ccccc45)ccn3)cn2)CC1.

What is the InChIKey of 1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methoxypiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

The InChIKey is QISGVQKRVXSJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N9O4/c1-27-9-8-10-29(21-27)51-39(23-36(49-51)42(2,3)4)48-41(53)46-33-13-14-35(32-12-7-6-11-31(32)33)55-26-28-15-18-43-37(22-28)47-38-25-44-34(24-45-38)40(52)50-19-16-30(54-5)17-20-50/h6-15,18,21-25,30H,16-17,19-20,26H2,1-5H3,(H,43,45,47)(H2,46,48,53).

What are the key properties of 1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methoxypiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methoxypiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea has a molecular weight of 739.88 g/mol, XLogP of 8.03, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methoxypiperidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 118317615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).