N'-[4-[2-chloro-4-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]-2-pyridinyl]methanimidamide

C19H12Cl2FN7O — CID 167135579

IUPACN'-[4-[2-chloro-4-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]-2-pyridinyl]methanimidamide
SMILESN/C=N/c1cc(Oc2cc(F)c(Nc3ncnc4cnc(Cl)cc34)cc2Cl)ccn1
InChIInChI=1S/C19H12Cl2FN7O/c20-12-5-14(29-19-11-4-17(21)25-7-15(11)27-9-28-19)13(22)6-16(12)30-10-1-2-24-18(3-10)26-8-23/h1-9H,(H2,23,24,26)(H,27,28,29)
InChIKeyNZADRIXIAFBATI-UHFFFAOYSA-N
MW444.26 g/mol
LogP5.02
Rot. Bonds5

About N'-[4-[2-chloro-4-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]-2-pyridinyl]methanimidamide

N'-[4-[2-chloro-4-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]-2-pyridinyl]methanimidamide (PubChem CID 167135579) has the molecular formula C19H12Cl2FN7O and a molecular weight of 444.26 g/mol. Its IUPAC name is N'-[4-[2-chloro-4-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]-2-pyridinyl]methanimidamide.

Molecular Properties

Compound NameN'-[4-[2-chloro-4-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]-2-pyridinyl]methanimidamide
PubChem CID167135579
Molecular FormulaC19H12Cl2FN7O
Molecular Weight444.26 g/mol
Exact Mass443.05
IUPAC NameN'-[4-[2-chloro-4-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]-2-pyridinyl]methanimidamide
SMILESN/C=N/c1cc(Oc2cc(F)c(Nc3ncnc4cnc(Cl)cc34)cc2Cl)ccn1
InChIInChI=1S/C19H12Cl2FN7O/c20-12-5-14(29-19-11-4-17(21)25-7-15(11)27-9-28-19)13(22)6-16(12)30-10-1-2-24-18(3-10)26-8-23/h1-9H,(H2,23,24,26)(H,27,28,29)
InChIKeyNZADRIXIAFBATI-UHFFFAOYSA-N
XLogP5.02
TPSA111.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.26
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-(2,3-difluorophenyl)pyrido[3,4-d]pyrimidin-4-amine
CID 166539805
6-chloro-N-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine
CID 164562002
7-(2-aminoethoxy)-N-(4-bromo-5-chloro-2-fluorophenyl)quinazolin-4-amine
CID 141171360
N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]quinazolin-6-yl]-N-[2-(hydroxymethyl)-3-methylbut-3-enyl]formamide
CID 167135606
4-N-[2-fluoro-5-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazoline-4,6-diamine
CID 162431522
N'-[4-[4-[[6-(3-but-2-ynoyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]-3-fluoro-2-methylphenoxy]-2-pyridinyl]methanimidamide
CID 166544075
N-(3-chloro-2-fluorophenyl)-6-fluoropyrido[3,4-d]pyrimidin-4-amine
CID 166538319
N-(2,5-dichlorophenyl)-6-fluoroquinazolin-4-amine
CID 110434593
4-N-(4,5-dichloro-2-fluorophenyl)-7-(2-ethoxyethoxy)quinazoline-4,6-diamine
CID 69320196
4-[(6-chloro-1,7-naphthyridin-4-yl)oxy]aniline
CID 156871767
N-(4-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 86586464
4-[(2-chloro-4-pyridinyl)oxy]-3,5-difluoroaniline
CID 86641686

Frequently Asked Questions

What is the IUPAC name of N'-[4-[2-chloro-4-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]-2-pyridinyl]methanimidamide?
The IUPAC name of N'-[4-[2-chloro-4-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]-2-pyridinyl]methanimidamide (CID 167135579) is N'-[4-[2-chloro-4-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]-2-pyridinyl]methanimidamide.
What is the SMILES notation for N'-[4-[2-chloro-4-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]-2-pyridinyl]methanimidamide?
The canonical SMILES for N'-[4-[2-chloro-4-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]-2-pyridinyl]methanimidamide is N/C=N/c1cc(Oc2cc(F)c(Nc3ncnc4cnc(Cl)cc34)cc2Cl)ccn1.
What is the InChIKey of N'-[4-[2-chloro-4-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]-2-pyridinyl]methanimidamide?
The InChIKey is NZADRIXIAFBATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2FN7O/c20-12-5-14(29-19-11-4-17(21)25-7-15(11)27-9-28-19)13(22)6-16(12)30-10-1-2-24-18(3-10)26-8-23/h1-9H,(H2,23,24,26)(H,27,28,29).
What are the key properties of N'-[4-[2-chloro-4-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]-2-pyridinyl]methanimidamide?
N'-[4-[2-chloro-4-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]-2-pyridinyl]methanimidamide has a molecular weight of 444.26 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-chloro-4-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]-2-pyridinyl]methanimidamide is sourced from PubChem (CID 167135579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).