4-[[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide

C21H19N7O2 — CID 66762962

IUPAC4-[[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)n[nH]1
InChIInChI=1S/C21H19N7O2/c1-12-8-17(28-27-12)21(30)26-14-5-2-4-13(9-14)10-23-20-16-7-3-6-15(19(22)29)18(16)24-11-25-20/h2-9,11H,10H2,1H3,(H2,22,29)(H,26,30)(H,27,28)(H,23,24,25)
InChIKeyFVCBPYDMVVHXSV-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.62
Rot. Bonds6

About 4-[[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide

4-[[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66762962) has the molecular formula C21H19N7O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 4-[[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66762962
Molecular FormulaC21H19N7O2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name4-[[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)n[nH]1
InChIInChI=1S/C21H19N7O2/c1-12-8-17(28-27-12)21(30)26-14-5-2-4-13(9-14)10-23-20-16-7-3-6-15(19(22)29)18(16)24-11-25-20/h2-9,11H,10H2,1H3,(H2,22,29)(H,26,30)(H,27,28)(H,23,24,25)
InChIKeyFVCBPYDMVVHXSV-UHFFFAOYSA-N
XLogP2.62
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (CID 66762962) is 4-[[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide is Cc1cc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)n[nH]1.
What is the InChIKey of 4-[[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is FVCBPYDMVVHXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2/c1-12-8-17(28-27-12)21(30)26-14-5-2-4-13(9-14)10-23-20-16-7-3-6-15(19(22)29)18(16)24-11-25-20/h2-9,11H,10H2,1H3,(H2,22,29)(H,26,30)(H,27,28)(H,23,24,25).
What are the key properties of 4-[[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 401.43 g/mol, XLogP of 2.62, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66762962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).