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

C19H20ClF2N7 — CID 46898482

IUPAC2-N-[(1S)-1-[8-chloro-2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine
SMILESCc1nc(N)nc(N[C@@H](C)c2cc3cccc(Cl)c3nc2N2CCC(F)(F)C2)n1
InChIInChI=1S/C19H20ClF2N7/c1-10(24-18-26-11(2)25-17(23)28-18)13-8-12-4-3-5-14(20)15(12)27-16(13)29-7-6-19(21,22)9-29/h3-5,8,10H,6-7,9H2,1-2H3,(H3,23,24,25,26,28)/t10-/m0/s1
InChIKeyXROIEIQWGVDOSQ-JTQLQIEISA-N
MW419.87 g/mol
LogP3.98
Rot. Bonds4

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

2-N-[(1S)-1-[8-chloro-2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine (PubChem CID 46898482) has the molecular formula C19H20ClF2N7 and a molecular weight of 419.87 g/mol. Its IUPAC name is 2-N-[(1S)-1-[8-chloro-2-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine
PubChem CID46898482
Molecular FormulaC19H20ClF2N7
Molecular Weight419.87 g/mol
Exact Mass419.14
IUPAC Name2-N-[(1S)-1-[8-chloro-2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine
SMILESCc1nc(N)nc(N[C@@H](C)c2cc3cccc(Cl)c3nc2N2CCC(F)(F)C2)n1
InChIInChI=1S/C19H20ClF2N7/c1-10(24-18-26-11(2)25-17(23)28-18)13-8-12-4-3-5-14(20)15(12)27-16(13)29-7-6-19(21,22)9-29/h3-5,8,10H,6-7,9H2,1-2H3,(H3,23,24,25,26,28)/t10-/m0/s1
InChIKeyXROIEIQWGVDOSQ-JTQLQIEISA-N
XLogP3.98
TPSA92.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.98
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]-6-methyl-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]-6-methyl-1,3,5-triazine-2,4-diamine (CID 46898482) is 2-N-[(1S)-1-[8-chloro-2-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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)c3nc2N2CCC(F)(F)C2)n1.
What is the InChIKey of 2-N-[(1S)-1-[8-chloro-2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine?
The InChIKey is XROIEIQWGVDOSQ-JTQLQIEISA-N. The full InChI is InChI=1S/C19H20ClF2N7/c1-10(24-18-26-11(2)25-17(23)28-18)13-8-12-4-3-5-14(20)15(12)27-16(13)29-7-6-19(21,22)9-29/h3-5,8,10H,6-7,9H2,1-2H3,(H3,23,24,25,26,28)/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]-6-methyl-1,3,5-triazine-2,4-diamine?
2-N-[(1S)-1-[8-chloro-2-(3,3-difluoropyrrolidin-1-yl)quinolin-3-yl]ethyl]-6-methyl-1,3,5-triazine-2,4-diamine has a molecular weight of 419.87 g/mol, XLogP of 3.98, 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]-6-methyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 46898482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).