2-N-[(1S)-1-[8-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine

C19H21ClFN7 — CID 46898485

IUPAC2-N-[(1S)-1-[8-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine
SMILESCc1nc(N)nc(N[C@@H](C)c2cc3cccc(Cl)c3nc2N2CC[C@@H](F)C2)n1
InChIInChI=1S/C19H21ClFN7/c1-10(23-19-25-11(2)24-18(22)27-19)14-8-12-4-3-5-15(20)16(12)26-17(14)28-7-6-13(21)9-28/h3-5,8,10,13H,6-7,9H2,1-2H3,(H3,22,23,24,25,27)/t10-,13+/m0/s1
InChIKeyMZGLWAKFKNIGRF-GXFFZTMASA-N
MW401.88 g/mol
LogP3.69
Rot. Bonds4

About 2-N-[(1S)-1-[8-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine

2-N-[(1S)-1-[8-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine (PubChem CID 46898485) has the molecular formula C19H21ClFN7 and a molecular weight of 401.88 g/mol. Its IUPAC name is 2-N-[(1S)-1-[8-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]quinolin-3-yl]ethyl]-6-methyl-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]-6-methyl-1,3,5-triazine-2,4-diamine
PubChem CID46898485
Molecular FormulaC19H21ClFN7
Molecular Weight401.88 g/mol
Exact Mass401.15
IUPAC Name2-N-[(1S)-1-[8-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine
SMILESCc1nc(N)nc(N[C@@H](C)c2cc3cccc(Cl)c3nc2N2CC[C@@H](F)C2)n1
InChIInChI=1S/C19H21ClFN7/c1-10(23-19-25-11(2)24-18(22)27-19)14-8-12-4-3-5-15(20)16(12)26-17(14)28-7-6-13(21)9-28/h3-5,8,10,13H,6-7,9H2,1-2H3,(H3,22,23,24,25,27)/t10-,13+/m0/s1
InChIKeyMZGLWAKFKNIGRF-GXFFZTMASA-N
XLogP3.69
TPSA92.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 53.69
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]-6-methyl-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]-6-methyl-1,3,5-triazine-2,4-diamine (CID 46898485) is 2-N-[(1S)-1-[8-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]quinolin-3-yl]ethyl]-6-methyl-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]-6-methyl-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]-6-methyl-1,3,5-triazine-2,4-diamine is Cc1nc(N)nc(N[C@@H](C)c2cc3cccc(Cl)c3nc2N2CC[C@@H](F)C2)n1.
What is the InChIKey of 2-N-[(1S)-1-[8-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine?
The InChIKey is MZGLWAKFKNIGRF-GXFFZTMASA-N. The full InChI is InChI=1S/C19H21ClFN7/c1-10(23-19-25-11(2)24-18(22)27-19)14-8-12-4-3-5-15(20)16(12)26-17(14)28-7-6-13(21)9-28/h3-5,8,10,13H,6-7,9H2,1-2H3,(H3,22,23,24,25,27)/t10-,13+/m0/s1.
What are the key properties of 2-N-[(1S)-1-[8-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine?
2-N-[(1S)-1-[8-chloro-2-[(3R)-3-fluoropyrrolidin-1-yl]quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine has a molecular weight of 401.88 g/mol, XLogP of 3.69, 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]-6-methyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 46898485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).