6-(4,4-difluoropiperidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine

C18H21F3N10 — CID 67300326

IUPAC6-(4,4-difluoropiperidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine
SMILESC[C@H](Nc1nc(Nc2cn(C)cn2)nc(N2CCC(F)(F)CC2)n1)c1ncc(F)cn1
InChIInChI=1S/C18H21F3N10/c1-11(14-22-7-12(19)8-23-14)25-15-27-16(26-13-9-30(2)10-24-13)29-17(28-15)31-5-3-18(20,21)4-6-31/h7-11H,3-6H2,1-2H3,(H2,25,26,27,28,29)/t11-/m0/s1
InChIKeyMWBMBIGLYJMFEH-NSHDSACASA-N
MW434.43 g/mol
LogP2.69
Rot. Bonds6

About 6-(4,4-difluoropiperidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine

6-(4,4-difluoropiperidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 67300326) has the molecular formula C18H21F3N10 and a molecular weight of 434.43 g/mol. Its IUPAC name is 6-(4,4-difluoropiperidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(4,4-difluoropiperidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine
PubChem CID67300326
Molecular FormulaC18H21F3N10
Molecular Weight434.43 g/mol
Exact Mass434.19
IUPAC Name6-(4,4-difluoropiperidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine
SMILESC[C@H](Nc1nc(Nc2cn(C)cn2)nc(N2CCC(F)(F)CC2)n1)c1ncc(F)cn1
InChIInChI=1S/C18H21F3N10/c1-11(14-22-7-12(19)8-23-14)25-15-27-16(26-13-9-30(2)10-24-13)29-17(28-15)31-5-3-18(20,21)4-6-31/h7-11H,3-6H2,1-2H3,(H2,25,26,27,28,29)/t11-/m0/s1
InChIKeyMWBMBIGLYJMFEH-NSHDSACASA-N
XLogP2.69
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(4,4-difluoropiperidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(4,4-difluoropiperidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine (CID 67300326) is 6-(4,4-difluoropiperidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(4,4-difluoropiperidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(4,4-difluoropiperidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine is C[C@H](Nc1nc(Nc2cn(C)cn2)nc(N2CCC(F)(F)CC2)n1)c1ncc(F)cn1.
What is the InChIKey of 6-(4,4-difluoropiperidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is MWBMBIGLYJMFEH-NSHDSACASA-N. The full InChI is InChI=1S/C18H21F3N10/c1-11(14-22-7-12(19)8-23-14)25-15-27-16(26-13-9-30(2)10-24-13)29-17(28-15)31-5-3-18(20,21)4-6-31/h7-11H,3-6H2,1-2H3,(H2,25,26,27,28,29)/t11-/m0/s1.
What are the key properties of 6-(4,4-difluoropiperidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine?
6-(4,4-difluoropiperidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 434.43 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4-difluoropiperidin-1-yl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 67300326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).