N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine;2,2,2-trifluoroacetic acid

C27H30F3N9O4S — CID 66611404

IUPACN-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(N)nc(-c2cc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc3cccnc3c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N9O2S.C2HF3O2/c1-16(33-9-11-34(12-10-33)37(3,35)36)19-13-21(24-29-17(2)30-25(26)32-24)23(28-15-19)31-20-7-6-18-5-4-8-27-22(18)14-20;3-2(4,5)1(6)7/h4-8,13-16H,9-12H2,1-3H3,(H,28,31)(H2,26,29,30,32);(H,6,7)/t16-;/m1./s1
InChIKeyZKOJYNJZTIMVQL-PKLMIRHRSA-N
MW633.66 g/mol
LogP3.39
Rot. Bonds6

About N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine;2,2,2-trifluoroacetic acid

N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine;2,2,2-trifluoroacetic acid (PubChem CID 66611404) has the molecular formula C27H30F3N9O4S and a molecular weight of 633.66 g/mol. Its IUPAC name is N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine;2,2,2-trifluoroacetic acid
PubChem CID66611404
Molecular FormulaC27H30F3N9O4S
Molecular Weight633.66 g/mol
Exact Mass633.21
IUPAC NameN-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine;2,2,2-trifluoroacetic acid
SMILESCc1nc(N)nc(-c2cc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc3cccnc3c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N9O2S.C2HF3O2/c1-16(33-9-11-34(12-10-33)37(3,35)36)19-13-21(24-29-17(2)30-25(26)32-24)23(28-15-19)31-20-7-6-18-5-4-8-27-22(18)14-20;3-2(4,5)1(6)7/h4-8,13-16H,9-12H2,1-3H3,(H,28,31)(H2,26,29,30,32);(H,6,7)/t16-;/m1./s1
InChIKeyZKOJYNJZTIMVQL-PKLMIRHRSA-N
XLogP3.39
TPSA180.42 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.66
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine;2,2,2-trifluoroacetic acid (CID 66611404) is N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine;2,2,2-trifluoroacetic acid is Cc1nc(N)nc(-c2cc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc3cccnc3c2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine;2,2,2-trifluoroacetic acid?
The InChIKey is ZKOJYNJZTIMVQL-PKLMIRHRSA-N. The full InChI is InChI=1S/C25H29N9O2S.C2HF3O2/c1-16(33-9-11-34(12-10-33)37(3,35)36)19-13-21(24-29-17(2)30-25(26)32-24)23(28-15-19)31-20-7-6-18-5-4-8-27-22(18)14-20;3-2(4,5)1(6)7/h4-8,13-16H,9-12H2,1-3H3,(H,28,31)(H2,26,29,30,32);(H,6,7)/t16-;/m1./s1.
What are the key properties of N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine;2,2,2-trifluoroacetic acid?
N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine;2,2,2-trifluoroacetic acid has a molecular weight of 633.66 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-pyridinyl]quinolin-7-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66611404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).