6-chloro-N-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine

C21H15ClFN7O — CID 164562002

IUPAC6-chloro-N-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCc1c(Nc2ncnc3cnc(Cl)cc23)ccc(Oc2ccc3c(c2)nnn3C)c1F
InChIInChI=1S/C21H15ClFN7O/c1-11-14(27-21-13-8-19(22)24-9-16(13)25-10-26-21)4-6-18(20(11)23)31-12-3-5-17-15(7-12)28-29-30(17)2/h3-10H,1-2H3,(H,25,26,27)
InChIKeyQKWRKKYUQPNQJQ-UHFFFAOYSA-N
MW435.85 g/mol
LogP4.94
Rot. Bonds4

About 6-chloro-N-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine

6-chloro-N-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 164562002) has the molecular formula C21H15ClFN7O and a molecular weight of 435.85 g/mol. Its IUPAC name is 6-chloro-N-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine
PubChem CID164562002
Molecular FormulaC21H15ClFN7O
Molecular Weight435.85 g/mol
Exact Mass435.10
IUPAC Name6-chloro-N-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCc1c(Nc2ncnc3cnc(Cl)cc23)ccc(Oc2ccc3c(c2)nnn3C)c1F
InChIInChI=1S/C21H15ClFN7O/c1-11-14(27-21-13-8-19(22)24-9-16(13)25-10-26-21)4-6-18(20(11)23)31-12-3-5-17-15(7-12)28-29-30(17)2/h3-10H,1-2H3,(H,25,26,27)
InChIKeyQKWRKKYUQPNQJQ-UHFFFAOYSA-N
XLogP4.94
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.85
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3E,4S)-3-[2-(dimethylamino)ethylidene]-1-[4-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,4-d]pyrimidin-6-yl]-4-methylpyrrolidin-2-one
CID 164562013
6-chloro-N-(2,3-difluorophenyl)pyrido[3,4-d]pyrimidin-4-amine
CID 166539805
6-fluoro-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine
CID 169133392
N-[1-[4-[2-fluoro-3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-3,3-dimethylpiperidin-4-yl]prop-2-enamide
CID 177117321
N'-[4-[2-chloro-4-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-5-fluorophenoxy]-2-pyridinyl]methanimidamide
CID 167135579
1-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
CID 174225281
6-chloro-5-methyl-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 59453247
N-(4-chloro-2-fluorophenyl)-7-[2-(3,5-dimethyl-1,2,4-triazol-4-yl)ethoxy]quinazolin-4-amine
CID 150106082
N-[2-fluoro-5-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-6-methylsulfanylpyrimido[5,4-d]pyrimidin-4-amine
CID 167318847
N-[(3S,4S,5R)-3-ethyl-5-methyl-1-[4-[3-methyl-4-(1-methylbenzotriazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]prop-2-enamide
CID 176509779
N-(4-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 86586464
tert-butyl (2R,6S)-4-[4-[2-fluoro-3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,6-dimethylpiperidine-1-carboxylate
CID 175816230

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine (CID 164562002) is 6-chloro-N-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine is Cc1c(Nc2ncnc3cnc(Cl)cc23)ccc(Oc2ccc3c(c2)nnn3C)c1F.
What is the InChIKey of 6-chloro-N-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is QKWRKKYUQPNQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN7O/c1-11-14(27-21-13-8-19(22)24-9-16(13)25-10-26-21)4-6-18(20(11)23)31-12-3-5-17-15(7-12)28-29-30(17)2/h3-10H,1-2H3,(H,25,26,27).
What are the key properties of 6-chloro-N-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine?
6-chloro-N-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 435.85 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[3-fluoro-2-methyl-4-(1-methylbenzotriazol-5-yl)oxyphenyl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 164562002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).