5-chloro-3-(chloromethyl)-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine

C16H15Cl2F3N6O — CID 58935461

IUPAC5-chloro-3-(chloromethyl)-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCc1ccnc(Nc2nc(Cl)nc3c(CCl)nn(CCOCC(F)(F)F)c23)c1
InChIInChI=1S/C16H15Cl2F3N6O/c1-9-2-3-22-11(6-9)23-14-13-12(24-15(18)25-14)10(7-17)26-27(13)4-5-28-8-16(19,20)21/h2-3,6H,4-5,7-8H2,1H3,(H,22,23,24,25)
InChIKeyDIAUUKAUECRZJM-UHFFFAOYSA-N
MW435.24 g/mol
LogP4.24
Rot. Bonds7

About 5-chloro-3-(chloromethyl)-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine

5-chloro-3-(chloromethyl)-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 58935461) has the molecular formula C16H15Cl2F3N6O and a molecular weight of 435.24 g/mol. Its IUPAC name is 5-chloro-3-(chloromethyl)-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-chloro-3-(chloromethyl)-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID58935461
Molecular FormulaC16H15Cl2F3N6O
Molecular Weight435.24 g/mol
Exact Mass434.06
IUPAC Name5-chloro-3-(chloromethyl)-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCc1ccnc(Nc2nc(Cl)nc3c(CCl)nn(CCOCC(F)(F)F)c23)c1
InChIInChI=1S/C16H15Cl2F3N6O/c1-9-2-3-22-11(6-9)23-14-13-12(24-15(18)25-14)10(7-17)26-27(13)4-5-28-8-16(19,20)21/h2-3,6H,4-5,7-8H2,1H3,(H,22,23,24,25)
InChIKeyDIAUUKAUECRZJM-UHFFFAOYSA-N
XLogP4.24
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.24
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(chloromethyl)-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-chloro-3-(chloromethyl)-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 58935461) is 5-chloro-3-(chloromethyl)-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-chloro-3-(chloromethyl)-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-chloro-3-(chloromethyl)-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is Cc1ccnc(Nc2nc(Cl)nc3c(CCl)nn(CCOCC(F)(F)F)c23)c1.
What is the InChIKey of 5-chloro-3-(chloromethyl)-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is DIAUUKAUECRZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2F3N6O/c1-9-2-3-22-11(6-9)23-14-13-12(24-15(18)25-14)10(7-17)26-27(13)4-5-28-8-16(19,20)21/h2-3,6H,4-5,7-8H2,1H3,(H,22,23,24,25).
What are the key properties of 5-chloro-3-(chloromethyl)-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
5-chloro-3-(chloromethyl)-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 435.24 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(chloromethyl)-N-(4-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 58935461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).