3-amino-6-[5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide

C35H29N9O3S — CID 147258122

IUPAC3-amino-6-[5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide
SMILESC=S(C)(=O)Nc1cncc(-c2cnc(N)c(C(=O)N[C@H](C)c3nc4cccc(C#Cc5ccncc5)c4c(=O)n3-c3ccccc3)n2)c1
InChIInChI=1S/C35H29N9O3S/c1-22(40-34(45)31-32(36)39-21-29(41-31)25-18-26(20-38-19-25)43-48(2,3)47)33-42-28-11-7-8-24(13-12-23-14-16-37-17-15-23)30(28)35(46)44(33)27-9-5-4-6-10-27/h4-11,14-22H,2H2,1,3H3,(H2,36,39)(H,40,45)(H,43,47)/t22-,48?/m1/s1
InChIKeyCOALABSTVMFCPT-BQQFKKFVSA-N
MW655.74 g/mol
LogP3.78
Rot. Bonds7

About 3-amino-6-[5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide

3-amino-6-[5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide (PubChem CID 147258122) has the molecular formula C35H29N9O3S and a molecular weight of 655.74 g/mol. Its IUPAC name is 3-amino-6-[5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide
PubChem CID147258122
Molecular FormulaC35H29N9O3S
Molecular Weight655.74 g/mol
Exact Mass655.21
IUPAC Name3-amino-6-[5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide
SMILESC=S(C)(=O)Nc1cncc(-c2cnc(N)c(C(=O)N[C@H](C)c3nc4cccc(C#Cc5ccncc5)c4c(=O)n3-c3ccccc3)n2)c1
InChIInChI=1S/C35H29N9O3S/c1-22(40-34(45)31-32(36)39-21-29(41-31)25-18-26(20-38-19-25)43-48(2,3)47)33-42-28-11-7-8-24(13-12-23-14-16-37-17-15-23)30(28)35(46)44(33)27-9-5-4-6-10-27/h4-11,14-22H,2H2,1,3H3,(H2,36,39)(H,40,45)(H,43,47)/t22-,48?/m1/s1
InChIKeyCOALABSTVMFCPT-BQQFKKFVSA-N
XLogP3.78
TPSA170.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.74
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-amino-6-[5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide with MolForge

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Related Compounds

3-amino-N-[(1S)-1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-[5-(methanesulfonamido)-3-pyridinyl]pyrazine-2-carboxamide
CID 118004144
3-amino-6-[5-(methanesulfonamido)-3-pyridinyl]-N-[(1R)-1-[5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide
CID 118033294
3-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-phenylethynyl)quinazolin-2-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide
CID 157479216
7-amino-4-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide
CID 123717661
3-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(1,3-thiazol-4-yl)pyrazine-2-carboxamide
CID 118033314
3-amino-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]quinazolin-2-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide
CID 118031960
3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide
CID 118004265
2-amino-6-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 134299514
3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide
CID 118004512
3-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide
CID 118004154
3-amino-N-[1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide
CID 118003663
N-[(1S)-1-[5-(3-acetamidoprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-amino-1,6-naphthyridine-8-carboxamide
CID 118003530

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-[5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide (CID 147258122) is 3-amino-6-[5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-[5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide is C=S(C)(=O)Nc1cncc(-c2cnc(N)c(C(=O)N[C@H](C)c3nc4cccc(C#Cc5ccncc5)c4c(=O)n3-c3ccccc3)n2)c1.
What is the InChIKey of 3-amino-6-[5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide?
The InChIKey is COALABSTVMFCPT-BQQFKKFVSA-N. The full InChI is InChI=1S/C35H29N9O3S/c1-22(40-34(45)31-32(36)39-21-29(41-31)25-18-26(20-38-19-25)43-48(2,3)47)33-42-28-11-7-8-24(13-12-23-14-16-37-17-15-23)30(28)35(46)44(33)27-9-5-4-6-10-27/h4-11,14-22H,2H2,1,3H3,(H2,36,39)(H,40,45)(H,43,47)/t22-,48?/m1/s1.
What are the key properties of 3-amino-6-[5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide?
3-amino-6-[5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide has a molecular weight of 655.74 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[5-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]-N-[(1R)-1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 147258122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).