1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(2-methylsulfonylethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;1-methylsulfonylethene

C50H76N12O8S2 — CID 159670925

About 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(2-methylsulfonylethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;1-methylsulfonylethene

1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(2-methylsulfonylethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;1-methylsulfonylethene (PubChem CID 159670925) has the molecular formula C50H76N12O8S2 and a molecular weight of 1037.37 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(2-methylsulfonylethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;1-methylsulfonylethene.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(2-methylsulfonylethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;1-methylsulfonylethene
• PubChem CID: 159670925
• Molecular Formula: C50H76N12O8S2
• Molecular Weight: 1037.37 g/mol
• Exact Mass: 1036.54
• IUPAC Name: 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(2-methylsulfonylethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;1-methylsulfonylethene
• SMILES: C.C.C=CS(C)(=O)=O.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(CCS(C)(=O)=O)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCNC3)cc1
• InChI: InChI=1S/C24H34N6O4S.C21H28N6O2.C3H6O2S.2CH4/c1-4-25-24(31)26-19-7-5-18(6-8-19)22-27-21-15-29(12-14-35(3,32)33)10-9-20(21)23(28-22)30-11-13-34-16-17(30)2;1-3-23-21(28)24-16-6-4-15(5-7-16)19-25-18-12-22-9-8-17(18)20(26-19)27-10-11-29-13-14(27)2;1-3-6(2,4)5;;/h5-8,17H,4,9-16H2,1-3H3,(H2,25,26,31);4-7,14,22H,3,8-13H2,1-2H3,(H2,23,24,28);3H,1H2,2H3;2*1H4/t17-;14-;;;/m00.../s1
• InChIKey: MTZKTIQTCKOCAP-LPHZWMNJSA-N
• XLogP: 5.52
• TPSA: 242.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.37
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(2-methylsulfonylethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;1-methylsulfonylethene?

The IUPAC name of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(2-methylsulfonylethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;1-methylsulfonylethene (CID 159670925) is 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(2-methylsulfonylethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;1-methylsulfonylethene.

What is the SMILES notation for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(2-methylsulfonylethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;1-methylsulfonylethene?

The canonical SMILES for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(2-methylsulfonylethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;1-methylsulfonylethene is C.C.C=CS(C)(=O)=O.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(CCS(C)(=O)=O)C3)cc1.CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCNC3)cc1.

What is the InChIKey of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(2-methylsulfonylethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;1-methylsulfonylethene?

The InChIKey is MTZKTIQTCKOCAP-LPHZWMNJSA-N. The full InChI is InChI=1S/C24H34N6O4S.C21H28N6O2.C3H6O2S.2CH4/c1-4-25-24(31)26-19-7-5-18(6-8-19)22-27-21-15-29(12-14-35(3,32)33)10-9-20(21)23(28-22)30-11-13-34-16-17(30)2;1-3-23-21(28)24-16-6-4-15(5-7-16)19-25-18-12-22-9-8-17(18)20(26-19)27-10-11-29-13-14(27)2;1-3-6(2,4)5;;/h5-8,17H,4,9-16H2,1-3H3,(H2,25,26,31);4-7,14,22H,3,8-13H2,1-2H3,(H2,23,24,28);3H,1H2,2H3;2*1H4/t17-;14-;;;/m00.../s1.

What are the key properties of 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(2-methylsulfonylethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;1-methylsulfonylethene?

1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(2-methylsulfonylethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;1-methylsulfonylethene has a molecular weight of 1037.37 g/mol, XLogP of 5.52, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(2-methylsulfonylethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]phenyl]urea;methane;1-methylsulfonylethene is sourced from PubChem (CID 159670925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).