1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

C35H33N7O2 — CID 71547929

IUPAC1-[4-(2-anilinopyrimidin-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(Nc4ccccc4)n3)c3ccccc23)cc1
InChIInChI=1S/C35H33N7O2/c1-23-14-16-25(17-15-23)42-31(22-30(41-42)35(2,3)4)39-34(43)38-28-18-19-29(27-13-9-8-12-26(27)28)44-32-20-21-36-33(40-32)37-24-10-6-5-7-11-24/h5-22H,1-4H3,(H,36,37,40)(H2,38,39,43)
InChIKeyDBXJNQABFNNKPN-UHFFFAOYSA-N
MW583.70 g/mol
LogP8.60
Rot. Bonds7

About 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 71547929) has the molecular formula C35H33N7O2 and a molecular weight of 583.70 g/mol. Its IUPAC name is 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
PubChem CID71547929
Molecular FormulaC35H33N7O2
Molecular Weight583.70 g/mol
Exact Mass583.27
IUPAC Name1-[4-(2-anilinopyrimidin-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(Nc4ccccc4)n3)c3ccccc23)cc1
InChIInChI=1S/C35H33N7O2/c1-23-14-16-25(17-15-23)42-31(22-30(41-42)35(2,3)4)39-34(43)38-28-18-19-29(27-13-9-8-12-26(27)28)44-32-20-21-36-33(40-32)37-24-10-6-5-7-11-24/h5-22H,1-4H3,(H,36,37,40)(H2,38,39,43)
InChIKeyDBXJNQABFNNKPN-UHFFFAOYSA-N
XLogP8.60
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.70
LogP ≤ 58.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The IUPAC name of 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (CID 71547929) is 1-[4-(2-anilinopyrimidin-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-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-[4-(2-anilinopyrimidin-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(Nc4ccccc4)n3)c3ccccc23)cc1.
What is the InChIKey of 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
The InChIKey is DBXJNQABFNNKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N7O2/c1-23-14-16-25(17-15-23)42-31(22-30(41-42)35(2,3)4)39-34(43)38-28-18-19-29(27-13-9-8-12-26(27)28)44-32-20-21-36-33(40-32)37-24-10-6-5-7-11-24/h5-22H,1-4H3,(H,36,37,40)(H2,38,39,43).
What are the key properties of 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?
1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 583.70 g/mol, XLogP of 8.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 71547929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).