2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-fluoro-N-propan-2-ylquinoline-3-carboxamide

C20H20FN7O — CID 56591736

IUPAC2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-fluoro-N-propan-2-ylquinoline-3-carboxamide
SMILESCC(C)NC(=O)c1cc2c(F)cccc2nc1[C@H](C)Nc1ncnc(N)c1C#N
InChIInChI=1S/C20H20FN7O/c1-10(2)26-20(29)13-7-12-15(21)5-4-6-16(12)28-17(13)11(3)27-19-14(8-22)18(23)24-9-25-19/h4-7,9-11H,1-3H3,(H,26,29)(H3,23,24,25,27)/t11-/m0/s1
InChIKeyXYSAXGIDDNGKAZ-NSHDSACASA-N
MW393.43 g/mol
LogP2.93
Rot. Bonds5

About 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-fluoro-N-propan-2-ylquinoline-3-carboxamide

2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-fluoro-N-propan-2-ylquinoline-3-carboxamide (PubChem CID 56591736) has the molecular formula C20H20FN7O and a molecular weight of 393.43 g/mol. Its IUPAC name is 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-fluoro-N-propan-2-ylquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-fluoro-N-propan-2-ylquinoline-3-carboxamide
PubChem CID56591736
Molecular FormulaC20H20FN7O
Molecular Weight393.43 g/mol
Exact Mass393.17
IUPAC Name2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-fluoro-N-propan-2-ylquinoline-3-carboxamide
SMILESCC(C)NC(=O)c1cc2c(F)cccc2nc1[C@H](C)Nc1ncnc(N)c1C#N
InChIInChI=1S/C20H20FN7O/c1-10(2)26-20(29)13-7-12-15(21)5-4-6-16(12)28-17(13)11(3)27-19-14(8-22)18(23)24-9-25-19/h4-7,9-11H,1-3H3,(H,26,29)(H3,23,24,25,27)/t11-/m0/s1
InChIKeyXYSAXGIDDNGKAZ-NSHDSACASA-N
XLogP2.93
TPSA129.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-fluoro-N-propan-2-ylquinoline-3-carboxamide?
The IUPAC name of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-fluoro-N-propan-2-ylquinoline-3-carboxamide (CID 56591736) is 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-fluoro-N-propan-2-ylquinoline-3-carboxamide.
What is the SMILES notation for 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-fluoro-N-propan-2-ylquinoline-3-carboxamide?
The canonical SMILES for 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-fluoro-N-propan-2-ylquinoline-3-carboxamide is CC(C)NC(=O)c1cc2c(F)cccc2nc1[C@H](C)Nc1ncnc(N)c1C#N.
What is the InChIKey of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-fluoro-N-propan-2-ylquinoline-3-carboxamide?
The InChIKey is XYSAXGIDDNGKAZ-NSHDSACASA-N. The full InChI is InChI=1S/C20H20FN7O/c1-10(2)26-20(29)13-7-12-15(21)5-4-6-16(12)28-17(13)11(3)27-19-14(8-22)18(23)24-9-25-19/h4-7,9-11H,1-3H3,(H,26,29)(H3,23,24,25,27)/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-fluoro-N-propan-2-ylquinoline-3-carboxamide?
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-fluoro-N-propan-2-ylquinoline-3-carboxamide has a molecular weight of 393.43 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-fluoro-N-propan-2-ylquinoline-3-carboxamide is sourced from PubChem (CID 56591736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).