4-[[(1R)-1-[3-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide

C23H21N7O3 — CID 66763643

IUPAC4-[[(1R)-1-[3-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESCOc1cnc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cn1
InChIInChI=1S/C23H21N7O3/c1-13(29-22-17-8-4-7-16(21(24)31)20(17)27-12-28-22)14-5-3-6-15(9-14)30-23(32)18-10-26-19(33-2)11-25-18/h3-13H,1-2H3,(H2,24,31)(H,30,32)(H,27,28,29)/t13-/m1/s1
InChIKeyMTUCDISEUOWTSY-CYBMUJFWSA-N
MW443.47 g/mol
LogP2.95
Rot. Bonds7

About 4-[[(1R)-1-[3-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide

4-[[(1R)-1-[3-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (PubChem CID 66763643) has the molecular formula C23H21N7O3 and a molecular weight of 443.47 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[(1R)-1-[3-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
PubChem CID66763643
Molecular FormulaC23H21N7O3
Molecular Weight443.47 g/mol
Exact Mass443.17
IUPAC Name4-[[(1R)-1-[3-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESCOc1cnc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cn1
InChIInChI=1S/C23H21N7O3/c1-13(29-22-17-8-4-7-16(21(24)31)20(17)27-12-28-22)14-5-3-6-15(9-14)30-23(32)18-10-26-19(33-2)11-25-18/h3-13H,1-2H3,(H2,24,31)(H,30,32)(H,27,28,29)/t13-/m1/s1
InChIKeyMTUCDISEUOWTSY-CYBMUJFWSA-N
XLogP2.95
TPSA145.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[(1R)-1-[3-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (CID 66763643) is 4-[[(1R)-1-[3-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[(1R)-1-[3-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[(1R)-1-[3-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is COc1cnc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cn1.
What is the InChIKey of 4-[[(1R)-1-[3-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The InChIKey is MTUCDISEUOWTSY-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H21N7O3/c1-13(29-22-17-8-4-7-16(21(24)31)20(17)27-12-28-22)14-5-3-6-15(9-14)30-23(32)18-10-26-19(33-2)11-25-18/h3-13H,1-2H3,(H2,24,31)(H,30,32)(H,27,28,29)/t13-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
4-[[(1R)-1-[3-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide has a molecular weight of 443.47 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-[(5-methoxypyrazine-2-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).