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

C20H18N8O2 — CID 66763178

IUPAC4-[[3-[(5-amino-1H-pyrazole-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(NC(=O)c4cn[nH]c4N)c3)ncnc12
InChIInChI=1S/C20H18N8O2/c21-17-15(9-26-28-17)20(30)27-12-4-1-3-11(7-12)8-23-19-14-6-2-5-13(18(22)29)16(14)24-10-25-19/h1-7,9-10H,8H2,(H2,22,29)(H,27,30)(H3,21,26,28)(H,23,24,25)
InChIKeyYXUPBHOIGGKRNR-UHFFFAOYSA-N
MW402.42 g/mol
LogP1.90
Rot. Bonds6

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

4-[[3-[(5-amino-1H-pyrazole-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66763178) has the molecular formula C20H18N8O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 4-[[3-[(5-amino-1H-pyrazole-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-[(5-amino-1H-pyrazole-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66763178
Molecular FormulaC20H18N8O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name4-[[3-[(5-amino-1H-pyrazole-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(NC(=O)c4cn[nH]c4N)c3)ncnc12
InChIInChI=1S/C20H18N8O2/c21-17-15(9-26-28-17)20(30)27-12-4-1-3-11(7-12)8-23-19-14-6-2-5-13(18(22)29)16(14)24-10-25-19/h1-7,9-10H,8H2,(H2,22,29)(H,27,30)(H3,21,26,28)(H,23,24,25)
InChIKeyYXUPBHOIGGKRNR-UHFFFAOYSA-N
XLogP1.90
TPSA164.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(5-amino-1H-pyrazole-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-[(5-amino-1H-pyrazole-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (CID 66763178) is 4-[[3-[(5-amino-1H-pyrazole-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-[(5-amino-1H-pyrazole-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-[(5-amino-1H-pyrazole-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4cn[nH]c4N)c3)ncnc12.
What is the InChIKey of 4-[[3-[(5-amino-1H-pyrazole-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is YXUPBHOIGGKRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O2/c21-17-15(9-26-28-17)20(30)27-12-4-1-3-11(7-12)8-23-19-14-6-2-5-13(18(22)29)16(14)24-10-25-19/h1-7,9-10H,8H2,(H2,22,29)(H,27,30)(H3,21,26,28)(H,23,24,25).
What are the key properties of 4-[[3-[(5-amino-1H-pyrazole-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-[(5-amino-1H-pyrazole-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 402.42 g/mol, XLogP of 1.90, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(5-amino-1H-pyrazole-4-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).