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

C29H32N6OS — CID 11526364

IUPAC1-ethyl-3-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]urea
SMILESCCNC(=O)NC1CCN(Cc2ccc(-c3nc4nc(SC)ncc4cc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C29H32N6OS/c1-3-30-28(36)32-24-13-15-35(16-14-24)19-20-9-11-22(12-10-20)26-25(21-7-5-4-6-8-21)17-23-18-31-29(37-2)34-27(23)33-26/h4-12,17-18,24H,3,13-16,19H2,1-2H3,(H2,30,32,36)
InChIKeyHOMHJTJWACGWMP-UHFFFAOYSA-N
MW512.68 g/mol
LogP5.36
Rot. Bonds7

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

1-ethyl-3-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]urea (PubChem CID 11526364) has the molecular formula C29H32N6OS and a molecular weight of 512.68 g/mol. Its IUPAC name is 1-ethyl-3-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]urea
PubChem CID11526364
Molecular FormulaC29H32N6OS
Molecular Weight512.68 g/mol
Exact Mass512.24
IUPAC Name1-ethyl-3-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]urea
SMILESCCNC(=O)NC1CCN(Cc2ccc(-c3nc4nc(SC)ncc4cc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C29H32N6OS/c1-3-30-28(36)32-24-13-15-35(16-14-24)19-20-9-11-22(12-10-20)26-25(21-7-5-4-6-8-21)17-23-18-31-29(37-2)34-27(23)33-26/h4-12,17-18,24H,3,13-16,19H2,1-2H3,(H2,30,32,36)
InChIKeyHOMHJTJWACGWMP-UHFFFAOYSA-N
XLogP5.36
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]urea?
The IUPAC name of 1-ethyl-3-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]urea (CID 11526364) is 1-ethyl-3-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-ethyl-3-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-ethyl-3-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]urea is CCNC(=O)NC1CCN(Cc2ccc(-c3nc4nc(SC)ncc4cc3-c3ccccc3)cc2)CC1.
What is the InChIKey of 1-ethyl-3-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]urea?
The InChIKey is HOMHJTJWACGWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6OS/c1-3-30-28(36)32-24-13-15-35(16-14-24)19-20-9-11-22(12-10-20)26-25(21-7-5-4-6-8-21)17-23-18-31-29(37-2)34-27(23)33-26/h4-12,17-18,24H,3,13-16,19H2,1-2H3,(H2,30,32,36).
What are the key properties of 1-ethyl-3-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]urea?
1-ethyl-3-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]urea has a molecular weight of 512.68 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 11526364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).