5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)methyl]quinolin-8-ol;2,4-difluorobenzaldehyde;quinolin-8-ol

C44H34Cl2F4N6O3 — CID 159112203

IUPAC5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)methyl]quinolin-8-ol;2,4-difluorobenzaldehyde;quinolin-8-ol
SMILESCc1cc(Cl)cnc1N.Cc1cc(Cl)cnc1NC(c1ccc(F)cc1F)c1ccc2cccnc2c1O.O=Cc1ccc(F)cc1F.Oc1cccc2cccnc12
InChIInChI=1S/C22H16ClF2N3O.C9H7NO.C7H4F2O.C6H7ClN2/c1-12-9-14(23)11-27-22(12)28-20(16-7-5-15(24)10-18(16)25)17-6-4-13-3-2-8-26-19(13)21(17)29;11-8-5-1-3-7-4-2-6-10-9(7)8;8-6-2-1-5(4-10)7(9)3-6;1-4-2-5(7)3-9-6(4)8/h2-11,20,29H,1H3,(H,27,28);1-6,11H;1-4H;2-3H,1H3,(H2,8,9)
InChIKeyKEQFPWZZPINYAO-UHFFFAOYSA-N
MW841.69 g/mol
LogP11.12
Rot. Bonds5

About 5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)methyl]quinolin-8-ol;2,4-difluorobenzaldehyde;quinolin-8-ol

5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)methyl]quinolin-8-ol;2,4-difluorobenzaldehyde;quinolin-8-ol (PubChem CID 159112203) has the molecular formula C44H34Cl2F4N6O3 and a molecular weight of 841.69 g/mol. Its IUPAC name is 5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)methyl]quinolin-8-ol;2,4-difluorobenzaldehyde;quinolin-8-ol.

Molecular Properties

Compound Name5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)methyl]quinolin-8-ol;2,4-difluorobenzaldehyde;quinolin-8-ol
PubChem CID159112203
Molecular FormulaC44H34Cl2F4N6O3
Molecular Weight841.69 g/mol
Exact Mass840.20
IUPAC Name5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)methyl]quinolin-8-ol;2,4-difluorobenzaldehyde;quinolin-8-ol
SMILESCc1cc(Cl)cnc1N.Cc1cc(Cl)cnc1NC(c1ccc(F)cc1F)c1ccc2cccnc2c1O.O=Cc1ccc(F)cc1F.Oc1cccc2cccnc12
InChIInChI=1S/C22H16ClF2N3O.C9H7NO.C7H4F2O.C6H7ClN2/c1-12-9-14(23)11-27-22(12)28-20(16-7-5-15(24)10-18(16)25)17-6-4-13-3-2-8-26-19(13)21(17)29;11-8-5-1-3-7-4-2-6-10-9(7)8;8-6-2-1-5(4-10)7(9)3-6;1-4-2-5(7)3-9-6(4)8/h2-11,20,29H,1H3,(H,27,28);1-6,11H;1-4H;2-3H,1H3,(H2,8,9)
InChIKeyKEQFPWZZPINYAO-UHFFFAOYSA-N
XLogP11.12
TPSA147.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.69
LogP ≤ 511.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)methyl]quinolin-8-ol;2,4-difluorobenzaldehyde;quinolin-8-ol?
The IUPAC name of 5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)methyl]quinolin-8-ol;2,4-difluorobenzaldehyde;quinolin-8-ol (CID 159112203) is 5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)methyl]quinolin-8-ol;2,4-difluorobenzaldehyde;quinolin-8-ol.
What is the SMILES notation for 5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)methyl]quinolin-8-ol;2,4-difluorobenzaldehyde;quinolin-8-ol?
The canonical SMILES for 5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)methyl]quinolin-8-ol;2,4-difluorobenzaldehyde;quinolin-8-ol is Cc1cc(Cl)cnc1N.Cc1cc(Cl)cnc1NC(c1ccc(F)cc1F)c1ccc2cccnc2c1O.O=Cc1ccc(F)cc1F.Oc1cccc2cccnc12.
What is the InChIKey of 5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)methyl]quinolin-8-ol;2,4-difluorobenzaldehyde;quinolin-8-ol?
The InChIKey is KEQFPWZZPINYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N3O.C9H7NO.C7H4F2O.C6H7ClN2/c1-12-9-14(23)11-27-22(12)28-20(16-7-5-15(24)10-18(16)25)17-6-4-13-3-2-8-26-19(13)21(17)29;11-8-5-1-3-7-4-2-6-10-9(7)8;8-6-2-1-5(4-10)7(9)3-6;1-4-2-5(7)3-9-6(4)8/h2-11,20,29H,1H3,(H,27,28);1-6,11H;1-4H;2-3H,1H3,(H2,8,9).
What are the key properties of 5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)methyl]quinolin-8-ol;2,4-difluorobenzaldehyde;quinolin-8-ol?
5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)methyl]quinolin-8-ol;2,4-difluorobenzaldehyde;quinolin-8-ol has a molecular weight of 841.69 g/mol, XLogP of 11.12, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methylpyridin-2-amine;7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,4-difluorophenyl)methyl]quinolin-8-ol;2,4-difluorobenzaldehyde;quinolin-8-ol is sourced from PubChem (CID 159112203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).