1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea

C42H45N9O4 — CID 118317589

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-[(2R,6S)-2,6-dimethylmorpholine-4-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-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea (PubChem CID 118317589) 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-[(2R,6S)-2,6-dimethylmorpholine-4-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-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• PubChem CID: 118317589
• 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-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(Nc4cnc(C(=O)N5C[C@@H](C)O[C@@H](C)C5)cn4)c3)c3ccccc23)cc1
• InChI: InChI=1S/C42H45N9O4/c1-26-11-13-30(14-12-26)51-39(20-36(49-51)42(4,5)6)48-41(53)46-33-15-16-35(32-10-8-7-9-31(32)33)54-25-29-17-18-43-37(19-29)47-38-22-44-34(21-45-38)40(52)50-23-27(2)55-28(3)24-50/h7-22,27-28H,23-25H2,1-6H3,(H,43,45,47)(H2,46,48,53)/t27-,28+
• InChIKey: NMOMWLJAHKZNTP-HNRBIFIRSA-N
• XLogP: 8.03
• TPSA: 148.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• 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-[(2R,6S)-2,6-dimethylmorpholine-4-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-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea (CID 118317589) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-[(2R,6S)-2,6-dimethylmorpholine-4-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-[(2R,6S)-2,6-dimethylmorpholine-4-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-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(Nc4cnc(C(=O)N5C[C@@H](C)O[C@@H](C)C5)cn4)c3)c3ccccc23)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea?

The InChIKey is NMOMWLJAHKZNTP-HNRBIFIRSA-N. The full InChI is InChI=1S/C42H45N9O4/c1-26-11-13-30(14-12-26)51-39(20-36(49-51)42(4,5)6)48-41(53)46-33-15-16-35(32-10-8-7-9-31(32)33)54-25-29-17-18-43-37(19-29)47-38-22-44-34(21-45-38)40(52)50-23-27(2)55-28(3)24-50/h7-22,27-28H,23-25H2,1-6H3,(H,43,45,47)(H2,46,48,53)/t27-,28+.

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-[(2R,6S)-2,6-dimethylmorpholine-4-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-[(2R,6S)-2,6-dimethylmorpholine-4-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, 9 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-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 118317589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).