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

C18H19ClFN7 — CID 46898483

IUPAC2-N-[(1S)-1-[8-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine
SMILESC[C@H](Nc1ncnc(N)n1)c1cc2cccc(Cl)c2nc1N1CC[C@@H](F)C1
InChIInChI=1S/C18H19ClFN7/c1-10(24-18-23-9-22-17(21)26-18)13-7-11-3-2-4-14(19)15(11)25-16(13)27-6-5-12(20)8-27/h2-4,7,9-10,12H,5-6,8H2,1H3,(H3,21,22,23,24,26)/t10-,12+/m0/s1
InChIKeyHIANNEZEGLZUNT-CMPLNLGQSA-N
MW387.85 g/mol
LogP3.38
Rot. Bonds4

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

2-N-[(1S)-1-[8-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 46898483) has the molecular formula C18H19ClFN7 and a molecular weight of 387.85 g/mol. Its IUPAC name is 2-N-[(1S)-1-[8-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1S)-1-[8-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine
PubChem CID46898483
Molecular FormulaC18H19ClFN7
Molecular Weight387.85 g/mol
Exact Mass387.14
IUPAC Name2-N-[(1S)-1-[8-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine
SMILESC[C@H](Nc1ncnc(N)n1)c1cc2cccc(Cl)c2nc1N1CC[C@@H](F)C1
InChIInChI=1S/C18H19ClFN7/c1-10(24-18-23-9-22-17(21)26-18)13-7-11-3-2-4-14(19)15(11)25-16(13)27-6-5-12(20)8-27/h2-4,7,9-10,12H,5-6,8H2,1H3,(H3,21,22,23,24,26)/t10-,12+/m0/s1
InChIKeyHIANNEZEGLZUNT-CMPLNLGQSA-N
XLogP3.38
TPSA92.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 53.38
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-[(3R)-3-fluoropyrrolidin-1-yl]quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(1S)-1-[8-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine (CID 46898483) is 2-N-[(1S)-1-[8-chloro-2-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-1-yl]quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(1S)-1-[8-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine is C[C@H](Nc1ncnc(N)n1)c1cc2cccc(Cl)c2nc1N1CC[C@@H](F)C1.
What is the InChIKey of 2-N-[(1S)-1-[8-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is HIANNEZEGLZUNT-CMPLNLGQSA-N. The full InChI is InChI=1S/C18H19ClFN7/c1-10(24-18-23-9-22-17(21)26-18)13-7-11-3-2-4-14(19)15(11)25-16(13)27-6-5-12(20)8-27/h2-4,7,9-10,12H,5-6,8H2,1H3,(H3,21,22,23,24,26)/t10-,12+/m0/s1.
What are the key properties of 2-N-[(1S)-1-[8-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine?
2-N-[(1S)-1-[8-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 387.85 g/mol, XLogP of 3.38, 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-[(3R)-3-fluoropyrrolidin-1-yl]quinolin-3-yl]ethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 46898483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).