3-amino-N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-[3-[5-fluoro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]phenyl]pyrazine-2-carboxamide

C43H33ClFN13O3 — CID 129132403

IUPAC3-amino-N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-[3-[5-fluoro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]phenyl]pyrazine-2-carboxamide
SMILESCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1cccc(-c2cnc(C(=O)N[C@@H](C)c3nc4cccc(Cl)c4c(=O)n3-c3ccccc3)c(N)n2)c1
InChIInChI=1S/C43H33ClFN13O3/c1-3-28(54-38-35-37(49-20-48-35)50-21-51-38)40-56-30-17-9-15-27(45)33(30)43(61)58(40)25-13-7-10-23(18-25)31-19-47-34(36(46)53-31)41(59)52-22(2)39-55-29-16-8-14-26(44)32(29)42(60)57(39)24-11-5-4-6-12-24/h4-22,28H,3H2,1-2H3,(H2,46,53)(H,52,59)(H2,48,49,50,51,54)/t22-,28-/m0/s1
InChIKeyHMDJVSVBJHGQAR-DWACAAAGSA-N
MW834.28 g/mol
LogP6.64
Rot. Bonds10

About 3-amino-N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-[3-[5-fluoro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]phenyl]pyrazine-2-carboxamide

3-amino-N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-[3-[5-fluoro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]phenyl]pyrazine-2-carboxamide (PubChem CID 129132403) has the molecular formula C43H33ClFN13O3 and a molecular weight of 834.28 g/mol. Its IUPAC name is 3-amino-N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-[3-[5-fluoro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-[3-[5-fluoro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]phenyl]pyrazine-2-carboxamide
PubChem CID129132403
Molecular FormulaC43H33ClFN13O3
Molecular Weight834.28 g/mol
Exact Mass833.25
IUPAC Name3-amino-N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-[3-[5-fluoro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]phenyl]pyrazine-2-carboxamide
SMILESCC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1cccc(-c2cnc(C(=O)N[C@@H](C)c3nc4cccc(Cl)c4c(=O)n3-c3ccccc3)c(N)n2)c1
InChIInChI=1S/C43H33ClFN13O3/c1-3-28(54-38-35-37(49-20-48-35)50-21-51-38)40-56-30-17-9-15-27(45)33(30)43(61)58(40)25-13-7-10-23(18-25)31-19-47-34(36(46)53-31)41(59)52-22(2)39-55-29-16-8-14-26(44)32(29)42(60)57(39)24-11-5-4-6-12-24/h4-22,28H,3H2,1-2H3,(H2,46,53)(H,52,59)(H2,48,49,50,51,54)/t22-,28-/m0/s1
InChIKeyHMDJVSVBJHGQAR-DWACAAAGSA-N
XLogP6.64
TPSA217.17 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.28
LogP ≤ 56.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 3-amino-N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-[3-[5-fluoro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]phenyl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-[3-[5-fluoro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-[3-[5-fluoro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]phenyl]pyrazine-2-carboxamide (CID 129132403) is 3-amino-N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-[3-[5-fluoro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-[3-[5-fluoro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-[3-[5-fluoro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]phenyl]pyrazine-2-carboxamide is CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1cccc(-c2cnc(C(=O)N[C@@H](C)c3nc4cccc(Cl)c4c(=O)n3-c3ccccc3)c(N)n2)c1.
What is the InChIKey of 3-amino-N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-[3-[5-fluoro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]phenyl]pyrazine-2-carboxamide?
The InChIKey is HMDJVSVBJHGQAR-DWACAAAGSA-N. The full InChI is InChI=1S/C43H33ClFN13O3/c1-3-28(54-38-35-37(49-20-48-35)50-21-51-38)40-56-30-17-9-15-27(45)33(30)43(61)58(40)25-13-7-10-23(18-25)31-19-47-34(36(46)53-31)41(59)52-22(2)39-55-29-16-8-14-26(44)32(29)42(60)57(39)24-11-5-4-6-12-24/h4-22,28H,3H2,1-2H3,(H2,46,53)(H,52,59)(H2,48,49,50,51,54)/t22-,28-/m0/s1.
What are the key properties of 3-amino-N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-[3-[5-fluoro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]phenyl]pyrazine-2-carboxamide?
3-amino-N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-[3-[5-fluoro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]phenyl]pyrazine-2-carboxamide has a molecular weight of 834.28 g/mol, XLogP of 6.64, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]-5-[3-[5-fluoro-4-oxo-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 129132403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).