4-[[2-methyl-4-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]pyrido[3,4-d]pyrimidin-6-yl]oxymethyl]piperidin-2-one

C28H32N6O2S — CID 146197389

IUPAC4-[[2-methyl-4-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]pyrido[3,4-d]pyrimidin-6-yl]oxymethyl]piperidin-2-one
SMILESCNCc1ccccc1-c1ccc(C(C)Nc2nc(C)nc3cnc(OCC4CCNC(=O)C4)cc23)s1
InChIInChI=1S/C28H32N6O2S/c1-17(24-8-9-25(37-24)21-7-5-4-6-20(21)14-29-3)32-28-22-13-27(31-15-23(22)33-18(2)34-28)36-16-19-10-11-30-26(35)12-19/h4-9,13,15,17,19,29H,10-12,14,16H2,1-3H3,(H,30,35)(H,32,33,34)
InChIKeyDKERQUUVPREQSA-UHFFFAOYSA-N
MW516.67 g/mol
LogP4.86
Rot. Bonds9

About 4-[[2-methyl-4-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]pyrido[3,4-d]pyrimidin-6-yl]oxymethyl]piperidin-2-one

4-[[2-methyl-4-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]pyrido[3,4-d]pyrimidin-6-yl]oxymethyl]piperidin-2-one (PubChem CID 146197389) has the molecular formula C28H32N6O2S and a molecular weight of 516.67 g/mol. Its IUPAC name is 4-[[2-methyl-4-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]pyrido[3,4-d]pyrimidin-6-yl]oxymethyl]piperidin-2-one.

Molecular Properties

Compound Name4-[[2-methyl-4-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]pyrido[3,4-d]pyrimidin-6-yl]oxymethyl]piperidin-2-one
PubChem CID146197389
Molecular FormulaC28H32N6O2S
Molecular Weight516.67 g/mol
Exact Mass516.23
IUPAC Name4-[[2-methyl-4-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]pyrido[3,4-d]pyrimidin-6-yl]oxymethyl]piperidin-2-one
SMILESCNCc1ccccc1-c1ccc(C(C)Nc2nc(C)nc3cnc(OCC4CCNC(=O)C4)cc23)s1
InChIInChI=1S/C28H32N6O2S/c1-17(24-8-9-25(37-24)21-7-5-4-6-20(21)14-29-3)32-28-22-13-27(31-15-23(22)33-18(2)34-28)36-16-19-10-11-30-26(35)12-19/h4-9,13,15,17,19,29H,10-12,14,16H2,1-3H3,(H,30,35)(H,32,33,34)
InChIKeyDKERQUUVPREQSA-UHFFFAOYSA-N
XLogP4.86
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.67
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-[2-(dimethylamino)ethoxy]-N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methylpyrido[3,4-d]pyrimidin-4-amine
CID 146197294
N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-propoxypyrido[3,4-d]pyrimidin-4-amine
CID 146197468
N-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-4-(4-methylthiophen-2-yl)isoquinolin-1-amine
CID 24855879
N-[(3R)-3-[4-[(6-ethoxy-3-pyridinyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
CID 57563195
N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-3-ylisoquinolin-1-amine
CID 66731538
N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-thiophen-2-ylisoquinolin-1-amine
CID 66731575
4-[2-(1-benzothiophen-6-ylmethylamino)-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide
CID 118476191
N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-6-methoxypyridin-3-amine
CID 130241150
4-[[[4-[1-[5-[2-[(Dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]amino]methyl]piperidin-2-one
CID 146197198
N-[1-(1-benzothiophen-4-yl)ethyl]-6-ethoxy-2-methylpyrido[3,4-d]pyrimidin-4-amine
CID 146197211
3-[4-[1-[5-[2-[(Dimethylamino)methyl]phenyl]thiophen-2-yl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]oxyphenol
CID 146197271
6-ethoxy-2-methyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]pyrido[3,4-d]pyrimidin-4-amine
CID 146197287

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-4-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]pyrido[3,4-d]pyrimidin-6-yl]oxymethyl]piperidin-2-one?
The IUPAC name of 4-[[2-methyl-4-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]pyrido[3,4-d]pyrimidin-6-yl]oxymethyl]piperidin-2-one (CID 146197389) is 4-[[2-methyl-4-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]pyrido[3,4-d]pyrimidin-6-yl]oxymethyl]piperidin-2-one.
What is the SMILES notation for 4-[[2-methyl-4-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]pyrido[3,4-d]pyrimidin-6-yl]oxymethyl]piperidin-2-one?
The canonical SMILES for 4-[[2-methyl-4-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]pyrido[3,4-d]pyrimidin-6-yl]oxymethyl]piperidin-2-one is CNCc1ccccc1-c1ccc(C(C)Nc2nc(C)nc3cnc(OCC4CCNC(=O)C4)cc23)s1.
What is the InChIKey of 4-[[2-methyl-4-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]pyrido[3,4-d]pyrimidin-6-yl]oxymethyl]piperidin-2-one?
The InChIKey is DKERQUUVPREQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2S/c1-17(24-8-9-25(37-24)21-7-5-4-6-20(21)14-29-3)32-28-22-13-27(31-15-23(22)33-18(2)34-28)36-16-19-10-11-30-26(35)12-19/h4-9,13,15,17,19,29H,10-12,14,16H2,1-3H3,(H,30,35)(H,32,33,34).
What are the key properties of 4-[[2-methyl-4-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]pyrido[3,4-d]pyrimidin-6-yl]oxymethyl]piperidin-2-one?
4-[[2-methyl-4-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]pyrido[3,4-d]pyrimidin-6-yl]oxymethyl]piperidin-2-one has a molecular weight of 516.67 g/mol, XLogP of 4.86, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-4-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]pyrido[3,4-d]pyrimidin-6-yl]oxymethyl]piperidin-2-one is sourced from PubChem (CID 146197389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).