2-[(3-ethylazetidin-1-yl)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-4-amine

C21H22F3N5 — CID 170371700

IUPAC2-[(3-ethylazetidin-1-yl)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-4-amine
SMILESCCC1CN(Cc2nc(NCc3ccccc3C(F)(F)F)c3cccnc3n2)C1
InChIInChI=1S/C21H22F3N5/c1-2-14-11-29(12-14)13-18-27-19-16(7-5-9-25-19)20(28-18)26-10-15-6-3-4-8-17(15)21(22,23)24/h3-9,14H,2,10-13H2,1H3,(H,25,26,27,28)
InChIKeyZGPMNHATOKFMDL-UHFFFAOYSA-N
MW401.44 g/mol
LogP4.50
Rot. Bonds6

About 2-[(3-ethylazetidin-1-yl)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-4-amine

2-[(3-ethylazetidin-1-yl)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 170371700) has the molecular formula C21H22F3N5 and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-[(3-ethylazetidin-1-yl)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3-ethylazetidin-1-yl)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-4-amine
PubChem CID170371700
Molecular FormulaC21H22F3N5
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Name2-[(3-ethylazetidin-1-yl)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-4-amine
SMILESCCC1CN(Cc2nc(NCc3ccccc3C(F)(F)F)c3cccnc3n2)C1
InChIInChI=1S/C21H22F3N5/c1-2-14-11-29(12-14)13-18-27-19-16(7-5-9-25-19)20(28-18)26-10-15-6-3-4-8-17(15)21(22,23)24/h3-9,14H,2,10-13H2,1H3,(H,25,26,27,28)
InChIKeyZGPMNHATOKFMDL-UHFFFAOYSA-N
XLogP4.50
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylazetidin-1-yl)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-[(3-ethylazetidin-1-yl)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-4-amine (CID 170371700) is 2-[(3-ethylazetidin-1-yl)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[(3-ethylazetidin-1-yl)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-[(3-ethylazetidin-1-yl)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-4-amine is CCC1CN(Cc2nc(NCc3ccccc3C(F)(F)F)c3cccnc3n2)C1.
What is the InChIKey of 2-[(3-ethylazetidin-1-yl)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is ZGPMNHATOKFMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5/c1-2-14-11-29(12-14)13-18-27-19-16(7-5-9-25-19)20(28-18)26-10-15-6-3-4-8-17(15)21(22,23)24/h3-9,14H,2,10-13H2,1H3,(H,25,26,27,28).
What are the key properties of 2-[(3-ethylazetidin-1-yl)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-4-amine?
2-[(3-ethylazetidin-1-yl)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 401.44 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylazetidin-1-yl)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 170371700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).