N-methyl-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylpiperidin-4-amine

C28H31N7O2S — CID 167612736

IUPACN-methyl-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylpiperidin-4-amine
SMILESCNC1CCN(S(=O)(=O)c2ccc(Cc3nccc(Cc4ccnc(-c5cccc(C)n5)n4)n3)cc2)CC1
InChIInChI=1S/C28H31N7O2S/c1-20-4-3-5-26(32-20)28-31-15-11-24(34-28)19-23-10-14-30-27(33-23)18-21-6-8-25(9-7-21)38(36,37)35-16-12-22(29-2)13-17-35/h3-11,14-15,22,29H,12-13,16-19H2,1-2H3
InChIKeyLHHKJPFSXIIWKY-UHFFFAOYSA-N
MW529.67 g/mol
LogP3.19
Rot. Bonds8

About N-methyl-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylpiperidin-4-amine

N-methyl-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylpiperidin-4-amine (PubChem CID 167612736) has the molecular formula C28H31N7O2S and a molecular weight of 529.67 g/mol. Its IUPAC name is N-methyl-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylpiperidin-4-amine.

Molecular Properties

Compound NameN-methyl-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylpiperidin-4-amine
PubChem CID167612736
Molecular FormulaC28H31N7O2S
Molecular Weight529.67 g/mol
Exact Mass529.23
IUPAC NameN-methyl-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylpiperidin-4-amine
SMILESCNC1CCN(S(=O)(=O)c2ccc(Cc3nccc(Cc4ccnc(-c5cccc(C)n5)n4)n3)cc2)CC1
InChIInChI=1S/C28H31N7O2S/c1-20-4-3-5-26(32-20)28-31-15-11-24(34-28)19-23-10-14-30-27(33-23)18-21-6-8-25(9-7-21)38(36,37)35-16-12-22(29-2)13-17-35/h3-11,14-15,22,29H,12-13,16-19H2,1-2H3
InChIKeyLHHKJPFSXIIWKY-UHFFFAOYSA-N
XLogP3.19
TPSA113.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.67
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylpiperidin-4-amine?
The IUPAC name of N-methyl-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylpiperidin-4-amine (CID 167612736) is N-methyl-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylpiperidin-4-amine.
What is the SMILES notation for N-methyl-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylpiperidin-4-amine?
The canonical SMILES for N-methyl-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylpiperidin-4-amine is CNC1CCN(S(=O)(=O)c2ccc(Cc3nccc(Cc4ccnc(-c5cccc(C)n5)n4)n3)cc2)CC1.
What is the InChIKey of N-methyl-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylpiperidin-4-amine?
The InChIKey is LHHKJPFSXIIWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2S/c1-20-4-3-5-26(32-20)28-31-15-11-24(34-28)19-23-10-14-30-27(33-23)18-21-6-8-25(9-7-21)38(36,37)35-16-12-22(29-2)13-17-35/h3-11,14-15,22,29H,12-13,16-19H2,1-2H3.
What are the key properties of N-methyl-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylpiperidin-4-amine?
N-methyl-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylpiperidin-4-amine has a molecular weight of 529.67 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]methyl]pyrimidin-2-yl]methyl]phenyl]sulfonylpiperidin-4-amine is sourced from PubChem (CID 167612736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).