6-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-2-methylpyrimidin-4-amine

C22H28N8O3S — CID 59548249

IUPAC6-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-2-methylpyrimidin-4-amine
SMILESCOc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2cc(N)nc(C)n2)cn1
InChIInChI=1S/C22H28N8O3S/c1-15-26-19(11-20(23)27-15)18-10-16(14-29-6-8-30(9-7-29)34(3,31)32)12-25-22(18)28-17-4-5-21(33-2)24-13-17/h4-5,10-13H,6-9,14H2,1-3H3,(H,25,28)(H2,23,26,27)
InChIKeyWOZMRNRKUCBGGA-UHFFFAOYSA-N
MW484.59 g/mol
LogP1.65
Rot. Bonds7

About 6-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-2-methylpyrimidin-4-amine

6-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-2-methylpyrimidin-4-amine (PubChem CID 59548249) has the molecular formula C22H28N8O3S and a molecular weight of 484.59 g/mol. Its IUPAC name is 6-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-2-methylpyrimidin-4-amine
PubChem CID59548249
Molecular FormulaC22H28N8O3S
Molecular Weight484.59 g/mol
Exact Mass484.20
IUPAC Name6-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-2-methylpyrimidin-4-amine
SMILESCOc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2cc(N)nc(C)n2)cn1
InChIInChI=1S/C22H28N8O3S/c1-15-26-19(11-20(23)27-15)18-10-16(14-29-6-8-30(9-7-29)34(3,31)32)12-25-22(18)28-17-4-5-21(33-2)24-13-17/h4-5,10-13H,6-9,14H2,1-3H3,(H,25,28)(H2,23,26,27)
InChIKeyWOZMRNRKUCBGGA-UHFFFAOYSA-N
XLogP1.65
TPSA139.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-2-methylpyrimidin-4-amine (CID 59548249) is 6-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-2-methylpyrimidin-4-amine is COc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2cc(N)nc(C)n2)cn1.
What is the InChIKey of 6-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-2-methylpyrimidin-4-amine?
The InChIKey is WOZMRNRKUCBGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O3S/c1-15-26-19(11-20(23)27-15)18-10-16(14-29-6-8-30(9-7-29)34(3,31)32)12-25-22(18)28-17-4-5-21(33-2)24-13-17/h4-5,10-13H,6-9,14H2,1-3H3,(H,25,28)(H2,23,26,27).
What are the key properties of 6-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-2-methylpyrimidin-4-amine?
6-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-2-methylpyrimidin-4-amine has a molecular weight of 484.59 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 59548249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).