7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-thiomorpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine

C20H19ClF3N5S — CID 164919015

IUPAC7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-thiomorpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine
SMILESC[C@@H](Nc1ncnc2nc(Cl)c(N3CCSCC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C20H19ClF3N5S/c1-11(12-3-2-4-13(16(12)22)18(23)24)27-19-14-9-15(29-5-7-30-8-6-29)17(21)28-20(14)26-10-25-19/h2-4,9-11,18H,5-8H2,1H3,(H,25,26,27,28)/t11-/m1/s1
InChIKeyLGFATNVQXDKQKO-LLVKDONJSA-N
MW453.92 g/mol
LogP5.48
Rot. Bonds5

About 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-thiomorpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine

7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-thiomorpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine (PubChem CID 164919015) has the molecular formula C20H19ClF3N5S and a molecular weight of 453.92 g/mol. Its IUPAC name is 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-thiomorpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-thiomorpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine
PubChem CID164919015
Molecular FormulaC20H19ClF3N5S
Molecular Weight453.92 g/mol
Exact Mass453.10
IUPAC Name7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-thiomorpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine
SMILESC[C@@H](Nc1ncnc2nc(Cl)c(N3CCSCC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C20H19ClF3N5S/c1-11(12-3-2-4-13(16(12)22)18(23)24)27-19-14-9-15(29-5-7-30-8-6-29)17(21)28-20(14)26-10-25-19/h2-4,9-11,18H,5-8H2,1H3,(H,25,26,27,28)/t11-/m1/s1
InChIKeyLGFATNVQXDKQKO-LLVKDONJSA-N
XLogP5.48
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.92
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-thiomorpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-thiomorpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine (CID 164919015) is 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-thiomorpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-thiomorpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-thiomorpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine is C[C@@H](Nc1ncnc2nc(Cl)c(N3CCSCC3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-thiomorpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is LGFATNVQXDKQKO-LLVKDONJSA-N. The full InChI is InChI=1S/C20H19ClF3N5S/c1-11(12-3-2-4-13(16(12)22)18(23)24)27-19-14-9-15(29-5-7-30-8-6-29)17(21)28-20(14)26-10-25-19/h2-4,9-11,18H,5-8H2,1H3,(H,25,26,27,28)/t11-/m1/s1.
What are the key properties of 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-thiomorpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine?
7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-thiomorpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 453.92 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-thiomorpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164919015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).