N-[5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide

C31H32N8O4S — CID 66599984

IUPACN-[5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncc(Cc3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cn1
InChIInChI=1S/C31H32N8O4S/c1-19-35-28(29-31(36-19)39(18-34-29)27-6-4-5-13-43-27)25-15-22(14-21-7-10-24(11-8-21)44(3,41)42)16-33-30(25)38-23-9-12-26(32-17-23)37-20(2)40/h7-12,15-18,27H,4-6,13-14H2,1-3H3,(H,33,38)(H,32,37,40)
InChIKeyPBFSUAVVEJHASV-UHFFFAOYSA-N
MW612.72 g/mol
LogP4.99
Rot. Bonds8

About N-[5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide

N-[5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide (PubChem CID 66599984) has the molecular formula C31H32N8O4S and a molecular weight of 612.72 g/mol. Its IUPAC name is N-[5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide
PubChem CID66599984
Molecular FormulaC31H32N8O4S
Molecular Weight612.72 g/mol
Exact Mass612.23
IUPAC NameN-[5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncc(Cc3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cn1
InChIInChI=1S/C31H32N8O4S/c1-19-35-28(29-31(36-19)39(18-34-29)27-6-4-5-13-43-27)25-15-22(14-21-7-10-24(11-8-21)44(3,41)42)16-33-30(25)38-23-9-12-26(32-17-23)37-20(2)40/h7-12,15-18,27H,4-6,13-14H2,1-3H3,(H,33,38)(H,32,37,40)
InChIKeyPBFSUAVVEJHASV-UHFFFAOYSA-N
XLogP4.99
TPSA153.88 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.72
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide (CID 66599984) is N-[5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide is CC(=O)Nc1ccc(Nc2ncc(Cc3ccc(S(C)(=O)=O)cc3)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cn1.
What is the InChIKey of N-[5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide?
The InChIKey is PBFSUAVVEJHASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O4S/c1-19-35-28(29-31(36-19)39(18-34-29)27-6-4-5-13-43-27)25-15-22(14-21-7-10-24(11-8-21)44(3,41)42)16-33-30(25)38-23-9-12-26(32-17-23)37-20(2)40/h7-12,15-18,27H,4-6,13-14H2,1-3H3,(H,33,38)(H,32,37,40).
What are the key properties of N-[5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide?
N-[5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide has a molecular weight of 612.72 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-[2-methyl-9-(oxan-2-yl)purin-6-yl]-5-[(4-methylsulfonylphenyl)methyl]-2-pyridinyl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 66599984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).