2-acetamido-N-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]acetamide

C30H32N6O2S — CID 11534762

IUPAC2-acetamido-N-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]acetamide
SMILESCSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(NC(=O)CNC(C)=O)CC4)cc3)nc2n1
InChIInChI=1S/C30H32N6O2S/c1-20(37)31-18-27(38)33-25-12-14-36(15-13-25)19-21-8-10-23(11-9-21)28-26(22-6-4-3-5-7-22)16-24-17-32-30(39-2)35-29(24)34-28/h3-11,16-17,25H,12-15,18-19H2,1-2H3,(H,31,37)(H,33,38)
InChIKeyQCSBUEMDGVYHPM-UHFFFAOYSA-N
MW540.69 g/mol
LogP4.30
Rot. Bonds8

About 2-acetamido-N-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]acetamide

2-acetamido-N-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]acetamide (PubChem CID 11534762) has the molecular formula C30H32N6O2S and a molecular weight of 540.69 g/mol. Its IUPAC name is 2-acetamido-N-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-acetamido-N-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]acetamide
PubChem CID11534762
Molecular FormulaC30H32N6O2S
Molecular Weight540.69 g/mol
Exact Mass540.23
IUPAC Name2-acetamido-N-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]acetamide
SMILESCSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(NC(=O)CNC(C)=O)CC4)cc3)nc2n1
InChIInChI=1S/C30H32N6O2S/c1-20(37)31-18-27(38)33-25-12-14-36(15-13-25)19-21-8-10-23(11-9-21)28-26(22-6-4-3-5-7-22)16-24-17-32-30(39-2)35-29(24)34-28/h3-11,16-17,25H,12-15,18-19H2,1-2H3,(H,31,37)(H,33,38)
InChIKeyQCSBUEMDGVYHPM-UHFFFAOYSA-N
XLogP4.30
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-acetamido-N-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]acetamide (CID 11534762) is 2-acetamido-N-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-acetamido-N-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-acetamido-N-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]acetamide is CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(NC(=O)CNC(C)=O)CC4)cc3)nc2n1.
What is the InChIKey of 2-acetamido-N-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]acetamide?
The InChIKey is QCSBUEMDGVYHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2S/c1-20(37)31-18-27(38)33-25-12-14-36(15-13-25)19-21-8-10-23(11-9-21)28-26(22-6-4-3-5-7-22)16-24-17-32-30(39-2)35-29(24)34-28/h3-11,16-17,25H,12-15,18-19H2,1-2H3,(H,31,37)(H,33,38).
What are the key properties of 2-acetamido-N-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]acetamide?
2-acetamido-N-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]acetamide has a molecular weight of 540.69 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 11534762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).