4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one

C22H20F5N5O — CID 169027534

IUPAC4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESC=C[C@@H](Nc1nc(C)nc2cc(=O)n(C3(C(F)F)CC3)cc12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F5N5O/c1-3-16(12-6-13(22(25,26)27)8-14(28)7-12)31-19-15-10-32(21(4-5-21)20(23)24)18(33)9-17(15)29-11(2)30-19/h3,6-10,16,20H,1,4-5,28H2,2H3,(H,29,30,31)/t16-/m1/s1
InChIKeyQLDGGJPUGHMOSG-MRXNPFEDSA-N
MW465.43 g/mol
LogP4.79
Rot. Bonds6

About 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 169027534) has the molecular formula C22H20F5N5O and a molecular weight of 465.43 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID169027534
Molecular FormulaC22H20F5N5O
Molecular Weight465.43 g/mol
Exact Mass465.16
IUPAC Name4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESC=C[C@@H](Nc1nc(C)nc2cc(=O)n(C3(C(F)F)CC3)cc12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F5N5O/c1-3-16(12-6-13(22(25,26)27)8-14(28)7-12)31-19-15-10-32(21(4-5-21)20(23)24)18(33)9-17(15)29-11(2)30-19/h3,6-10,16,20H,1,4-5,28H2,2H3,(H,29,30,31)/t16-/m1/s1
InChIKeyQLDGGJPUGHMOSG-MRXNPFEDSA-N
XLogP4.79
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 169027534) is 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one is C=C[C@@H](Nc1nc(C)nc2cc(=O)n(C3(C(F)F)CC3)cc12)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is QLDGGJPUGHMOSG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H20F5N5O/c1-3-16(12-6-13(22(25,26)27)8-14(28)7-12)31-19-15-10-32(21(4-5-21)20(23)24)18(33)9-17(15)29-11(2)30-19/h3,6-10,16,20H,1,4-5,28H2,2H3,(H,29,30,31)/t16-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 465.43 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]amino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 169027534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).