4-[1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide

C25H27N7O2 — CID 46869178

IUPAC4-[1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide
SMILESCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cc(C(C)(C)C)[nH]n2)c1
InChIInChI=1S/C25H27N7O2/c1-14(29-23-18-10-6-9-17(22(26)33)21(18)27-13-28-23)15-7-5-8-16(11-15)30-24(34)19-12-20(32-31-19)25(2,3)4/h5-14H,1-4H3,(H2,26,33)(H,30,34)(H,31,32)(H,27,28,29)
InChIKeySRJJNRIRROSSLD-UHFFFAOYSA-N
MW457.54 g/mol
LogP4.17
Rot. Bonds6

About 4-[1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide

4-[1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide (PubChem CID 46869178) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 4-[1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide
PubChem CID46869178
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name4-[1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide
SMILESCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cc(C(C)(C)C)[nH]n2)c1
InChIInChI=1S/C25H27N7O2/c1-14(29-23-18-10-6-9-17(22(26)33)21(18)27-13-28-23)15-7-5-8-16(11-15)30-24(34)19-12-20(32-31-19)25(2,3)4/h5-14H,1-4H3,(H2,26,33)(H,30,34)(H,31,32)(H,27,28,29)
InChIKeySRJJNRIRROSSLD-UHFFFAOYSA-N
XLogP4.17
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide (CID 46869178) is 4-[1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide is CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cc(C(C)(C)C)[nH]n2)c1.
What is the InChIKey of 4-[1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide?
The InChIKey is SRJJNRIRROSSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-14(29-23-18-10-6-9-17(22(26)33)21(18)27-13-28-23)15-7-5-8-16(11-15)30-24(34)19-12-20(32-31-19)25(2,3)4/h5-14H,1-4H3,(H2,26,33)(H,30,34)(H,31,32)(H,27,28,29).
What are the key properties of 4-[1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide?
4-[1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide has a molecular weight of 457.54 g/mol, XLogP of 4.17, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[(5-tert-butyl-1H-pyrazole-3-carbonyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 46869178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).