8-fluoro-2-[3-[(3R)-3-hydroxy-5-[methanimidoyl(methyl)amino]pent-1-ynyl]phenyl]quinazoline-4-carboxamide

C22H20FN5O2 — CID 144793669

IUPAC8-fluoro-2-[3-[(3R)-3-hydroxy-5-[methanimidoyl(methyl)amino]pent-1-ynyl]phenyl]quinazoline-4-carboxamide
SMILES[H]/N=C/N(C)CC[C@@H](O)C#Cc1cccc(-c2nc(C(N)=O)c3cccc(F)c3n2)c1
InChIInChI=1S/C22H20FN5O2/c1-28(13-24)11-10-16(29)9-8-14-4-2-5-15(12-14)22-26-19-17(6-3-7-18(19)23)20(27-22)21(25)30/h2-7,12-13,16,24,29H,10-11H2,1H3,(H2,25,30)/b24-13+/t16-/m0/s1
InChIKeyKMCYTPXDETXQJP-CBFMJHRQSA-N
MW405.43 g/mol
LogP2.18
Rot. Bonds6

About 8-fluoro-2-[3-[(3R)-3-hydroxy-5-[methanimidoyl(methyl)amino]pent-1-ynyl]phenyl]quinazoline-4-carboxamide

8-fluoro-2-[3-[(3R)-3-hydroxy-5-[methanimidoyl(methyl)amino]pent-1-ynyl]phenyl]quinazoline-4-carboxamide (PubChem CID 144793669) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 8-fluoro-2-[3-[(3R)-3-hydroxy-5-[methanimidoyl(methyl)amino]pent-1-ynyl]phenyl]quinazoline-4-carboxamide.

Molecular Properties

Compound Name8-fluoro-2-[3-[(3R)-3-hydroxy-5-[methanimidoyl(methyl)amino]pent-1-ynyl]phenyl]quinazoline-4-carboxamide
PubChem CID144793669
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name8-fluoro-2-[3-[(3R)-3-hydroxy-5-[methanimidoyl(methyl)amino]pent-1-ynyl]phenyl]quinazoline-4-carboxamide
SMILES[H]/N=C/N(C)CC[C@@H](O)C#Cc1cccc(-c2nc(C(N)=O)c3cccc(F)c3n2)c1
InChIInChI=1S/C22H20FN5O2/c1-28(13-24)11-10-16(29)9-8-14-4-2-5-15(12-14)22-26-19-17(6-3-7-18(19)23)20(27-22)21(25)30/h2-7,12-13,16,24,29H,10-11H2,1H3,(H2,25,30)/b24-13+/t16-/m0/s1
InChIKeyKMCYTPXDETXQJP-CBFMJHRQSA-N
XLogP2.18
TPSA116.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-(3,5-difluorophenyl)-2-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]pyrimidine-4-carboxamide
CID 144793955
acetylene;6-(3,5-difluorophenyl)-2-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]pyrimidine-4-carboxamide
CID 144793954
3-chloro-5-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
CID 144793652
1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxamide
CID 144794013
1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 144792770
2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-[methoxy(methyl)amino]pyrimidine-4-carboxamide
CID 144793574
1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]-5-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 144793174
4-[3-[4-[amino(hydroxy)methyl]-8-fluoroquinazolin-2-yl]phenyl]-2-(5-methyl-1,3-oxazol-2-yl)but-3-yn-2-ol
CID 123602146
6-(2,5-difluorophenyl)-2-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrimidine-4-carboxamide
CID 123704686
N,N-dimethylethanamine;2-[3-(3-hydroxy-4-oxobut-1-ynyl)phenyl]-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 144793808
methyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxyindazole-3-carboxylate
CID 144793427
7-fluoro-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]quinazoline-4-carboxamide
CID 123676299

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-[3-[(3R)-3-hydroxy-5-[methanimidoyl(methyl)amino]pent-1-ynyl]phenyl]quinazoline-4-carboxamide?
The IUPAC name of 8-fluoro-2-[3-[(3R)-3-hydroxy-5-[methanimidoyl(methyl)amino]pent-1-ynyl]phenyl]quinazoline-4-carboxamide (CID 144793669) is 8-fluoro-2-[3-[(3R)-3-hydroxy-5-[methanimidoyl(methyl)amino]pent-1-ynyl]phenyl]quinazoline-4-carboxamide.
What is the SMILES notation for 8-fluoro-2-[3-[(3R)-3-hydroxy-5-[methanimidoyl(methyl)amino]pent-1-ynyl]phenyl]quinazoline-4-carboxamide?
The canonical SMILES for 8-fluoro-2-[3-[(3R)-3-hydroxy-5-[methanimidoyl(methyl)amino]pent-1-ynyl]phenyl]quinazoline-4-carboxamide is [H]/N=C/N(C)CC[C@@H](O)C#Cc1cccc(-c2nc(C(N)=O)c3cccc(F)c3n2)c1.
What is the InChIKey of 8-fluoro-2-[3-[(3R)-3-hydroxy-5-[methanimidoyl(methyl)amino]pent-1-ynyl]phenyl]quinazoline-4-carboxamide?
The InChIKey is KMCYTPXDETXQJP-CBFMJHRQSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-28(13-24)11-10-16(29)9-8-14-4-2-5-15(12-14)22-26-19-17(6-3-7-18(19)23)20(27-22)21(25)30/h2-7,12-13,16,24,29H,10-11H2,1H3,(H2,25,30)/b24-13+/t16-/m0/s1.
What are the key properties of 8-fluoro-2-[3-[(3R)-3-hydroxy-5-[methanimidoyl(methyl)amino]pent-1-ynyl]phenyl]quinazoline-4-carboxamide?
8-fluoro-2-[3-[(3R)-3-hydroxy-5-[methanimidoyl(methyl)amino]pent-1-ynyl]phenyl]quinazoline-4-carboxamide has a molecular weight of 405.43 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-[3-[(3R)-3-hydroxy-5-[methanimidoyl(methyl)amino]pent-1-ynyl]phenyl]quinazoline-4-carboxamide is sourced from PubChem (CID 144793669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).