3-[4-amino-6-[(2-chloroquinolin-3-yl)methylamino]pyrimidine-5-carboximidoyl]-5-fluorophenol

C21H16ClFN6O — CID 91462781

IUPAC3-[4-amino-6-[(2-chloroquinolin-3-yl)methylamino]pyrimidine-5-carboximidoyl]-5-fluorophenol
SMILES[H]/N=C(\c1cc(O)cc(F)c1)c1c(N)ncnc1NCc1cc2ccccc2nc1Cl
InChIInChI=1S/C21H16ClFN6O/c22-19-13(5-11-3-1-2-4-16(11)29-19)9-26-21-17(20(25)27-10-28-21)18(24)12-6-14(23)8-15(30)7-12/h1-8,10,24,30H,9H2,(H3,25,26,27,28)/b24-18+
InChIKeyIXBYACLMPHEKLV-HKOYGPOVSA-N
MW422.85 g/mol
LogP4.13
Rot. Bonds5

About 3-[4-amino-6-[(2-chloroquinolin-3-yl)methylamino]pyrimidine-5-carboximidoyl]-5-fluorophenol

3-[4-amino-6-[(2-chloroquinolin-3-yl)methylamino]pyrimidine-5-carboximidoyl]-5-fluorophenol (PubChem CID 91462781) has the molecular formula C21H16ClFN6O and a molecular weight of 422.85 g/mol. Its IUPAC name is 3-[4-amino-6-[(2-chloroquinolin-3-yl)methylamino]pyrimidine-5-carboximidoyl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-6-[(2-chloroquinolin-3-yl)methylamino]pyrimidine-5-carboximidoyl]-5-fluorophenol
PubChem CID91462781
Molecular FormulaC21H16ClFN6O
Molecular Weight422.85 g/mol
Exact Mass422.11
IUPAC Name3-[4-amino-6-[(2-chloroquinolin-3-yl)methylamino]pyrimidine-5-carboximidoyl]-5-fluorophenol
SMILES[H]/N=C(\c1cc(O)cc(F)c1)c1c(N)ncnc1NCc1cc2ccccc2nc1Cl
InChIInChI=1S/C21H16ClFN6O/c22-19-13(5-11-3-1-2-4-16(11)29-19)9-26-21-17(20(25)27-10-28-21)18(24)12-6-14(23)8-15(30)7-12/h1-8,10,24,30H,9H2,(H3,25,26,27,28)/b24-18+
InChIKeyIXBYACLMPHEKLV-HKOYGPOVSA-N
XLogP4.13
TPSA120.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.85
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-{4-[(Pyridin-3-ylmethyl)-amino]-quinazolin-2-yl}-phenol
CID 935994
4-(Methyl-phenyl-amino)-2-o-tolylamino-quinazolin-6-ol
CID 10405976
2-(4-Fluoro-2-methyl-phenylamino)-4-(methyl-phenyl-amino)-quinazolin-6-ol
CID 11740120
4-(2-(6-Chloroquinazolin-4-ylamino)ethyl)phenol
CID 23631972
3-[4-Amino-7-(4-dimethylamino-phenyl)-pyrido[2,3-d]pyrimidin-5-yl]-phenol
CID 44381545
3-Fluoro-5-[4-methyl-2-(methylamino)quinazolin-6-yl]phenol
CID 58329366
2-[4-[[6-(3-Hydroxyphenyl)quinazolin-4-yl]amino]phenyl]acetonitrile
CID 118341844
(R)-2-(4-(piperidin-3-ylamino)quinazolin-2-yl)phenol
CID 136030690
3-[[[6-[2-[(4-Aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]phenol
CID 68405078
4-(1-quinazolin-4-yl-3,6-dihydro-2H-pyridin-4-yl)phenol
CID 25613097
4-[2-(4-Chlorophenyl)ethylamino]quinazolin-6-ol
CID 44367593
2-(3-Methylbutylamino)-4-(3-phenylpropylamino)quinazolin-6-ol
CID 44532435

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-6-[(2-chloroquinolin-3-yl)methylamino]pyrimidine-5-carboximidoyl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-6-[(2-chloroquinolin-3-yl)methylamino]pyrimidine-5-carboximidoyl]-5-fluorophenol (CID 91462781) is 3-[4-amino-6-[(2-chloroquinolin-3-yl)methylamino]pyrimidine-5-carboximidoyl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-6-[(2-chloroquinolin-3-yl)methylamino]pyrimidine-5-carboximidoyl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-6-[(2-chloroquinolin-3-yl)methylamino]pyrimidine-5-carboximidoyl]-5-fluorophenol is [H]/N=C(\c1cc(O)cc(F)c1)c1c(N)ncnc1NCc1cc2ccccc2nc1Cl.
What is the InChIKey of 3-[4-amino-6-[(2-chloroquinolin-3-yl)methylamino]pyrimidine-5-carboximidoyl]-5-fluorophenol?
The InChIKey is IXBYACLMPHEKLV-HKOYGPOVSA-N. The full InChI is InChI=1S/C21H16ClFN6O/c22-19-13(5-11-3-1-2-4-16(11)29-19)9-26-21-17(20(25)27-10-28-21)18(24)12-6-14(23)8-15(30)7-12/h1-8,10,24,30H,9H2,(H3,25,26,27,28)/b24-18+.
What are the key properties of 3-[4-amino-6-[(2-chloroquinolin-3-yl)methylamino]pyrimidine-5-carboximidoyl]-5-fluorophenol?
3-[4-amino-6-[(2-chloroquinolin-3-yl)methylamino]pyrimidine-5-carboximidoyl]-5-fluorophenol has a molecular weight of 422.85 g/mol, XLogP of 4.13, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-6-[(2-chloroquinolin-3-yl)methylamino]pyrimidine-5-carboximidoyl]-5-fluorophenol is sourced from PubChem (CID 91462781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).