1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C37H34N8O3 — CID 73294980

IUPAC1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCOc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5[nH]ccc5c4)n3)c3ccccc23)cc1
InChIInChI=1S/C37H34N8O3/c1-37(2,3)32-22-33(45(44-32)25-10-12-26(47-4)13-11-25)42-36(46)41-30-15-16-31(28-8-6-5-7-27(28)30)48-34-18-20-39-35(43-34)40-24-9-14-29-23(21-24)17-19-38-29/h5-22,38H,1-4H3,(H,39,40,43)(H2,41,42,46)
InChIKeyWXUNFLPVNBQMNX-UHFFFAOYSA-N
MW638.73 g/mol
LogP8.78
Rot. Bonds8

About 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 73294980) has the molecular formula C37H34N8O3 and a molecular weight of 638.73 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
PubChem CID73294980
Molecular FormulaC37H34N8O3
Molecular Weight638.73 g/mol
Exact Mass638.28
IUPAC Name1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCOc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5[nH]ccc5c4)n3)c3ccccc23)cc1
InChIInChI=1S/C37H34N8O3/c1-37(2,3)32-22-33(45(44-32)25-10-12-26(47-4)13-11-25)42-36(46)41-30-15-16-31(28-8-6-5-7-27(28)30)48-34-18-20-39-35(43-34)40-24-9-14-29-23(21-24)17-19-38-29/h5-22,38H,1-4H3,(H,39,40,43)(H2,41,42,46)
InChIKeyWXUNFLPVNBQMNX-UHFFFAOYSA-N
XLogP8.78
TPSA131.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.73
LogP ≤ 58.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 46198319
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CID 54756452
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CID 54756455
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CID 44587530
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CID 46218331
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CID 45254198

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 73294980) is 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5[nH]ccc5c4)n3)c3ccccc23)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The InChIKey is WXUNFLPVNBQMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N8O3/c1-37(2,3)32-22-33(45(44-32)25-10-12-26(47-4)13-11-25)42-36(46)41-30-15-16-31(28-8-6-5-7-27(28)30)48-34-18-20-39-35(43-34)40-24-9-14-29-23(21-24)17-19-38-29/h5-22,38H,1-4H3,(H,39,40,43)(H2,41,42,46).
What are the key properties of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 638.73 g/mol, XLogP of 8.78, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 73294980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).