N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine

C20H20ClF3N6 — CID 170156456

IUPACN-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine
SMILESNc1cc(CCNc2nc(Cl)nc3cnc(N4CCCC4)cc23)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20ClF3N6/c21-19-28-16-11-27-17(30-5-1-2-6-30)10-15(16)18(29-19)26-4-3-12-7-13(20(22,23)24)9-14(25)8-12/h7-11H,1-6,25H2,(H,26,28,29)
InChIKeyMFSYSGHUUHYJMU-UHFFFAOYSA-N
MW436.87 g/mol
LogP4.53
Rot. Bonds5

About N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine

N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine (PubChem CID 170156456) has the molecular formula C20H20ClF3N6 and a molecular weight of 436.87 g/mol. Its IUPAC name is N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine
PubChem CID170156456
Molecular FormulaC20H20ClF3N6
Molecular Weight436.87 g/mol
Exact Mass436.14
IUPAC NameN-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine
SMILESNc1cc(CCNc2nc(Cl)nc3cnc(N4CCCC4)cc23)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20ClF3N6/c21-19-28-16-11-27-17(30-5-1-2-6-30)10-15(16)18(29-19)26-4-3-12-7-13(20(22,23)24)9-14(25)8-12/h7-11H,1-6,25H2,(H,26,28,29)
InChIKeyMFSYSGHUUHYJMU-UHFFFAOYSA-N
XLogP4.53
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.87
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine (CID 170156456) is N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine is Nc1cc(CCNc2nc(Cl)nc3cnc(N4CCCC4)cc23)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is MFSYSGHUUHYJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N6/c21-19-28-16-11-27-17(30-5-1-2-6-30)10-15(16)18(29-19)26-4-3-12-7-13(20(22,23)24)9-14(25)8-12/h7-11H,1-6,25H2,(H,26,28,29).
What are the key properties of N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine?
N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 436.87 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 170156456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).