1-[4-[2-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea

C41H43N9O4 — CID 73331027

IUPAC1-[4-[2-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea
SMILESCOc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C41H43N9O4/c1-26(2)35-25-37(50(47-35)30-12-10-27(3)11-13-30)45-41(52)44-34-14-15-36(33-9-7-6-8-32(33)34)54-38-16-17-42-40(46-38)43-29-22-28(23-31(24-29)53-5)39(51)49-20-18-48(4)19-21-49/h6-17,22-26H,18-21H2,1-5H3,(H,42,43,46)(H2,44,45,52)
InChIKeyYWBUMBUFDDSLCR-UHFFFAOYSA-N
MW725.85 g/mol
LogP7.82
Rot. Bonds10

About 1-[4-[2-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea

1-[4-[2-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea (PubChem CID 73331027) has the molecular formula C41H43N9O4 and a molecular weight of 725.85 g/mol. Its IUPAC name is 1-[4-[2-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[4-[2-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea
PubChem CID73331027
Molecular FormulaC41H43N9O4
Molecular Weight725.85 g/mol
Exact Mass725.34
IUPAC Name1-[4-[2-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea
SMILESCOc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C41H43N9O4/c1-26(2)35-25-37(50(47-35)30-12-10-27(3)11-13-30)45-41(52)44-34-14-15-36(33-9-7-6-8-32(33)34)54-38-16-17-42-40(46-38)43-29-22-28(23-31(24-29)53-5)39(51)49-20-18-48(4)19-21-49/h6-17,22-26H,18-21H2,1-5H3,(H,42,43,46)(H2,44,45,52)
InChIKeyYWBUMBUFDDSLCR-UHFFFAOYSA-N
XLogP7.82
TPSA138.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.85
LogP ≤ 57.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[2-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea?
The IUPAC name of 1-[4-[2-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea (CID 73331027) is 1-[4-[2-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[4-[2-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea?
The canonical SMILES for 1-[4-[2-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea is COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(C(=O)N2CCN(C)CC2)c1.
What is the InChIKey of 1-[4-[2-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea?
The InChIKey is YWBUMBUFDDSLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N9O4/c1-26(2)35-25-37(50(47-35)30-12-10-27(3)11-13-30)45-41(52)44-34-14-15-36(33-9-7-6-8-32(33)34)54-38-16-17-42-40(46-38)43-29-22-28(23-31(24-29)53-5)39(51)49-20-18-48(4)19-21-49/h6-17,22-26H,18-21H2,1-5H3,(H,42,43,46)(H2,44,45,52).
What are the key properties of 1-[4-[2-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea?
1-[4-[2-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea has a molecular weight of 725.85 g/mol, XLogP of 7.82, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea is sourced from PubChem (CID 73331027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).