4-[2-[(6-methoxy-5-propan-2-yl-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine

C25H35N9O3S — CID 59548369

IUPAC4-[2-[(6-methoxy-5-propan-2-yl-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1C(C)C
InChIInChI=1S/C25H35N9O3S/c1-15(2)20-12-19(14-28-24(20)37-5)31-22-21(23-29-17(4)30-25(26)32-23)11-18(13-27-22)16(3)33-7-9-34(10-8-33)38(6,35)36/h11-16H,7-10H2,1-6H3,(H,27,31)(H2,26,29,30,32)/t16-/m1/s1
InChIKeyFMVGLLLBOOHZRW-MRXNPFEDSA-N
MW541.68 g/mol
LogP2.73
Rot. Bonds8

About 4-[2-[(6-methoxy-5-propan-2-yl-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine

4-[2-[(6-methoxy-5-propan-2-yl-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 59548369) has the molecular formula C25H35N9O3S and a molecular weight of 541.68 g/mol. Its IUPAC name is 4-[2-[(6-methoxy-5-propan-2-yl-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-[(6-methoxy-5-propan-2-yl-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
PubChem CID59548369
Molecular FormulaC25H35N9O3S
Molecular Weight541.68 g/mol
Exact Mass541.26
IUPAC Name4-[2-[(6-methoxy-5-propan-2-yl-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1C(C)C
InChIInChI=1S/C25H35N9O3S/c1-15(2)20-12-19(14-28-24(20)37-5)31-22-21(23-29-17(4)30-25(26)32-23)11-18(13-27-22)16(3)33-7-9-34(10-8-33)38(6,35)36/h11-16H,7-10H2,1-6H3,(H,27,31)(H2,26,29,30,32)/t16-/m1/s1
InChIKeyFMVGLLLBOOHZRW-MRXNPFEDSA-N
XLogP2.73
TPSA152.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[2-[(6-methoxy-5-propan-2-yl-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-methoxy-5-propan-2-yl-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-[(6-methoxy-5-propan-2-yl-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (CID 59548369) is 4-[2-[(6-methoxy-5-propan-2-yl-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[2-[(6-methoxy-5-propan-2-yl-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-[(6-methoxy-5-propan-2-yl-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1C(C)C.
What is the InChIKey of 4-[2-[(6-methoxy-5-propan-2-yl-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The InChIKey is FMVGLLLBOOHZRW-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H35N9O3S/c1-15(2)20-12-19(14-28-24(20)37-5)31-22-21(23-29-17(4)30-25(26)32-23)11-18(13-27-22)16(3)33-7-9-34(10-8-33)38(6,35)36/h11-16H,7-10H2,1-6H3,(H,27,31)(H2,26,29,30,32)/t16-/m1/s1.
What are the key properties of 4-[2-[(6-methoxy-5-propan-2-yl-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
4-[2-[(6-methoxy-5-propan-2-yl-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 541.68 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-methoxy-5-propan-2-yl-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 59548369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).