1-(4-tert-butylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea

C29H29N7O — CID 162644460

IUPAC1-(4-tert-butylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea
SMILESCn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5ccc(C(C)(C)C)cc5)c4)ncnc3c2)cn1
InChIInChI=1S/C29H29N7O/c1-29(2,3)21-9-11-22(12-10-21)34-28(37)35-24-7-5-6-23(15-24)33-27-25-13-8-19(14-26(25)30-18-31-27)20-16-32-36(4)17-20/h5-18H,1-4H3,(H,30,31,33)(H2,34,35,37)
InChIKeyAUDZDWOFAGUFFM-UHFFFAOYSA-N
MW491.60 g/mol
LogP6.72
Rot. Bonds5

About 1-(4-tert-butylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea

1-(4-tert-butylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea (PubChem CID 162644460) has the molecular formula C29H29N7O and a molecular weight of 491.60 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea
PubChem CID162644460
Molecular FormulaC29H29N7O
Molecular Weight491.60 g/mol
Exact Mass491.24
IUPAC Name1-(4-tert-butylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea
SMILESCn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5ccc(C(C)(C)C)cc5)c4)ncnc3c2)cn1
InChIInChI=1S/C29H29N7O/c1-29(2,3)21-9-11-22(12-10-21)34-28(37)35-24-7-5-6-23(15-24)33-27-25-13-8-19(14-26(25)30-18-31-27)20-16-32-36(4)17-20/h5-18H,1-4H3,(H,30,31,33)(H2,34,35,37)
InChIKeyAUDZDWOFAGUFFM-UHFFFAOYSA-N
XLogP6.72
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea (CID 162644460) is 1-(4-tert-butylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea is Cn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5ccc(C(C)(C)C)cc5)c4)ncnc3c2)cn1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea?
The InChIKey is AUDZDWOFAGUFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O/c1-29(2,3)21-9-11-22(12-10-21)34-28(37)35-24-7-5-6-23(15-24)33-27-25-13-8-19(14-26(25)30-18-31-27)20-16-32-36(4)17-20/h5-18H,1-4H3,(H,30,31,33)(H2,34,35,37).
What are the key properties of 1-(4-tert-butylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea?
1-(4-tert-butylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea has a molecular weight of 491.60 g/mol, XLogP of 6.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 162644460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).