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

C42H45N9O4 — CID 118316958

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-[(3S)-3-methoxypiperidine-1-carbonyl]pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea (PubChem CID 118316958) has the molecular formula C42H45N9O4 and a molecular weight of 739.88 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-[(3S)-3-methoxypiperidine-1-carbonyl]pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-[(3S)-3-methoxypiperidine-1-carbonyl]pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• PubChem CID: 118316958
• Molecular Formula: C42H45N9O4
• Molecular Weight: 739.88 g/mol
• Exact Mass: 739.36
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-[(3S)-3-methoxypiperidine-1-carbonyl]pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• SMILES: CO[C@H]1CCCN(C(=O)c2cnc(Nc3cc(COc4ccc(NC(=O)Nc5cc(C(C)(C)C)nn5-c5ccc(C)cc5)c5ccccc45)ccn3)cn2)C1
• InChI: InChI=1S/C42H45N9O4/c1-27-12-14-29(15-13-27)51-39(22-36(49-51)42(2,3)4)48-41(53)46-33-16-17-35(32-11-7-6-10-31(32)33)55-26-28-18-19-43-37(21-28)47-38-24-44-34(23-45-38)40(52)50-20-8-9-30(25-50)54-5/h6-7,10-19,21-24,30H,8-9,20,25-26H2,1-5H3,(H,43,45,47)(H2,46,48,53)/t30-/m0/s1
• InChIKey: IDPXHLFEKSEVKP-PMERELPUSA-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-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-[(3S)-3-methoxypiperidine-1-carbonyl]pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-[(3S)-3-methoxypiperidine-1-carbonyl]pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea (CID 118316958) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-[(3S)-3-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-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-[(3S)-3-methoxypiperidine-1-carbonyl]pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-[(3S)-3-methoxypiperidine-1-carbonyl]pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea is CO[C@H]1CCCN(C(=O)c2cnc(Nc3cc(COc4ccc(NC(=O)Nc5cc(C(C)(C)C)nn5-c5ccc(C)cc5)c5ccccc45)ccn3)cn2)C1.

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

The InChIKey is IDPXHLFEKSEVKP-PMERELPUSA-N. The full InChI is InChI=1S/C42H45N9O4/c1-27-12-14-29(15-13-27)51-39(22-36(49-51)42(2,3)4)48-41(53)46-33-16-17-35(32-11-7-6-10-31(32)33)55-26-28-18-19-43-37(21-28)47-38-24-44-34(23-45-38)40(52)50-20-8-9-30(25-50)54-5/h6-7,10-19,21-24,30H,8-9,20,25-26H2,1-5H3,(H,43,45,47)(H2,46,48,53)/t30-/m0/s1.

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-[(3S)-3-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-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-[(3S)-3-methoxypiperidine-1-carbonyl]pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 118316958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).