1-[4-[2-[(3-amino-1,2-benzoxazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

C36H33N9O3 — CID 73296463

IUPAC1-[4-[2-[(3-amino-1,2-benzoxazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5onc(N)c5c4)n3)c3ccccc23)cc1
InChIInChI=1S/C36H33N9O3/c1-21-9-12-23(13-10-21)45-31(20-30(43-45)36(2,3)4)41-35(46)40-27-14-16-28(25-8-6-5-7-24(25)27)47-32-17-18-38-34(42-32)39-22-11-15-29-26(19-22)33(37)44-48-29/h5-20H,1-4H3,(H2,37,44)(H,38,39,42)(H2,40,41,46)
InChIKeyXDWGWOIJGUXMSS-UHFFFAOYSA-N
MW639.72 g/mol
LogP8.32
Rot. Bonds7

About 1-[4-[2-[(3-amino-1,2-benzoxazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

1-[4-[2-[(3-amino-1,2-benzoxazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 73296463) has the molecular formula C36H33N9O3 and a molecular weight of 639.72 g/mol. Its IUPAC name is 1-[4-[2-[(3-amino-1,2-benzoxazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[4-[2-[(3-amino-1,2-benzoxazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
PubChem CID73296463
Molecular FormulaC36H33N9O3
Molecular Weight639.72 g/mol
Exact Mass639.27
IUPAC Name1-[4-[2-[(3-amino-1,2-benzoxazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5onc(N)c5c4)n3)c3ccccc23)cc1
InChIInChI=1S/C36H33N9O3/c1-21-9-12-23(13-10-21)45-31(20-30(43-45)36(2,3)4)41-35(46)40-27-14-16-28(25-8-6-5-7-24(25)27)47-32-17-18-38-34(42-32)39-22-11-15-29-26(19-22)33(37)44-48-29/h5-20H,1-4H3,(H2,37,44)(H,38,39,42)(H2,40,41,46)
InChIKeyXDWGWOIJGUXMSS-UHFFFAOYSA-N
XLogP8.32
TPSA158.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.72
LogP ≤ 58.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[2-[(3-amino-1,2-benzoxazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(3-amino-1,2-benzoxazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The IUPAC name of 1-[4-[2-[(3-amino-1,2-benzoxazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (CID 73296463) is 1-[4-[2-[(3-amino-1,2-benzoxazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-[4-[2-[(3-amino-1,2-benzoxazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-[4-[2-[(3-amino-1,2-benzoxazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5onc(N)c5c4)n3)c3ccccc23)cc1.
What is the InChIKey of 1-[4-[2-[(3-amino-1,2-benzoxazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The InChIKey is XDWGWOIJGUXMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N9O3/c1-21-9-12-23(13-10-21)45-31(20-30(43-45)36(2,3)4)41-35(46)40-27-14-16-28(25-8-6-5-7-24(25)27)47-32-17-18-38-34(42-32)39-22-11-15-29-26(19-22)33(37)44-48-29/h5-20H,1-4H3,(H2,37,44)(H,38,39,42)(H2,40,41,46).
What are the key properties of 1-[4-[2-[(3-amino-1,2-benzoxazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
1-[4-[2-[(3-amino-1,2-benzoxazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 639.72 g/mol, XLogP of 8.32, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(3-amino-1,2-benzoxazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 73296463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).