4-N-[(1-benzylpiperidin-4-yl)methyl]-5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine

C32H38N6O2S — CID 58985602

IUPAC4-N-[(1-benzylpiperidin-4-yl)methyl]-5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine
SMILES[H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCC3CCN(Cc4ccccc4)CC3)n2)c1
InChIInChI=1S/C32H38N6O2S/c1-3-40-28-14-12-26(13-15-28)30-22-35-32(36-27-10-7-11-29(20-27)41(2,33)39)37-31(30)34-21-24-16-18-38(19-17-24)23-25-8-5-4-6-9-25/h4-15,20,22,24,33H,3,16-19,21,23H2,1-2H3,(H2,34,35,36,37)
InChIKeyLKZFVNXNXKULJD-UHFFFAOYSA-N
MW570.76 g/mol
LogP6.65
Rot. Bonds11

About 4-N-[(1-benzylpiperidin-4-yl)methyl]-5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine

4-N-[(1-benzylpiperidin-4-yl)methyl]-5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 58985602) has the molecular formula C32H38N6O2S and a molecular weight of 570.76 g/mol. Its IUPAC name is 4-N-[(1-benzylpiperidin-4-yl)methyl]-5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1-benzylpiperidin-4-yl)methyl]-5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine
PubChem CID58985602
Molecular FormulaC32H38N6O2S
Molecular Weight570.76 g/mol
Exact Mass570.28
IUPAC Name4-N-[(1-benzylpiperidin-4-yl)methyl]-5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine
SMILES[H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCC3CCN(Cc4ccccc4)CC3)n2)c1
InChIInChI=1S/C32H38N6O2S/c1-3-40-28-14-12-26(13-15-28)30-22-35-32(36-27-10-7-11-29(20-27)41(2,33)39)37-31(30)34-21-24-16-18-38(19-17-24)23-25-8-5-4-6-9-25/h4-15,20,22,24,33H,3,16-19,21,23H2,1-2H3,(H2,34,35,36,37)
InChIKeyLKZFVNXNXKULJD-UHFFFAOYSA-N
XLogP6.65
TPSA103.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.76
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1-benzylpiperidin-4-yl)methyl]-5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1-benzylpiperidin-4-yl)methyl]-5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine (CID 58985602) is 4-N-[(1-benzylpiperidin-4-yl)methyl]-5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1-benzylpiperidin-4-yl)methyl]-5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1-benzylpiperidin-4-yl)methyl]-5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine is [H]N=S(C)(=O)c1cccc(Nc2ncc(-c3ccc(OCC)cc3)c(NCC3CCN(Cc4ccccc4)CC3)n2)c1.
What is the InChIKey of 4-N-[(1-benzylpiperidin-4-yl)methyl]-5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is LKZFVNXNXKULJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O2S/c1-3-40-28-14-12-26(13-15-28)30-22-35-32(36-27-10-7-11-29(20-27)41(2,33)39)37-31(30)34-21-24-16-18-38(19-17-24)23-25-8-5-4-6-9-25/h4-15,20,22,24,33H,3,16-19,21,23H2,1-2H3,(H2,34,35,36,37).
What are the key properties of 4-N-[(1-benzylpiperidin-4-yl)methyl]-5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine?
4-N-[(1-benzylpiperidin-4-yl)methyl]-5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 570.76 g/mol, XLogP of 6.65, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1-benzylpiperidin-4-yl)methyl]-5-(4-ethoxyphenyl)-2-N-[3-(methylsulfonimidoyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 58985602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).