2-N-[(1S)-1-[8-chloro-2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine

C18H18ClF2N7 — CID 46898413

IUPAC2-N-[(1S)-1-[8-chloro-2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine
SMILESC[C@H](Nc1ncnc(N)n1)c1cc2cccc(Cl)c2nc1N1CCC(F)(F)C1
InChIInChI=1S/C18H18ClF2N7/c1-10(25-17-24-9-23-16(22)27-17)12-7-11-3-2-4-13(19)14(11)26-15(12)28-6-5-18(20,21)8-28/h2-4,7,9-10H,5-6,8H2,1H3,(H3,22,23,24,25,27)/t10-/m0/s1
InChIKeyDXUALYNDQDRBEY-JTQLQIEISA-N
MW405.84 g/mol
LogP3.67
Rot. Bonds4

About 2-N-[(1S)-1-[8-chloro-2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine

2-N-[(1S)-1-[8-chloro-2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 46898413) has the molecular formula C18H18ClF2N7 and a molecular weight of 405.84 g/mol. Its IUPAC name is 2-N-[(1S)-1-[8-chloro-2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1S)-1-[8-chloro-2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine
PubChem CID46898413
Molecular FormulaC18H18ClF2N7
Molecular Weight405.84 g/mol
Exact Mass405.13
IUPAC Name2-N-[(1S)-1-[8-chloro-2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine
SMILESC[C@H](Nc1ncnc(N)n1)c1cc2cccc(Cl)c2nc1N1CCC(F)(F)C1
InChIInChI=1S/C18H18ClF2N7/c1-10(25-17-24-9-23-16(22)27-17)12-7-11-3-2-4-13(19)14(11)26-15(12)28-6-5-18(20,21)8-28/h2-4,7,9-10H,5-6,8H2,1H3,(H3,22,23,24,25,27)/t10-/m0/s1
InChIKeyDXUALYNDQDRBEY-JTQLQIEISA-N
XLogP3.67
TPSA92.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-1-[8-chloro-2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(1S)-1-[8-chloro-2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine (CID 46898413) is 2-N-[(1S)-1-[8-chloro-2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(1S)-1-[8-chloro-2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(1S)-1-[8-chloro-2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine is C[C@H](Nc1ncnc(N)n1)c1cc2cccc(Cl)c2nc1N1CCC(F)(F)C1.
What is the InChIKey of 2-N-[(1S)-1-[8-chloro-2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is DXUALYNDQDRBEY-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18ClF2N7/c1-10(25-17-24-9-23-16(22)27-17)12-7-11-3-2-4-13(19)14(11)26-15(12)28-6-5-18(20,21)8-28/h2-4,7,9-10H,5-6,8H2,1H3,(H3,22,23,24,25,27)/t10-/m0/s1.
What are the key properties of 2-N-[(1S)-1-[8-chloro-2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine?
2-N-[(1S)-1-[8-chloro-2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 405.84 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-[8-chloro-2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 46898413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).