2-methyl-3-[(1R)-1-[[2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]benzonitrile

C27H33N7O3 — CID 167513974

About 2-methyl-3-[(1R)-1-[[2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]benzonitrile

2-methyl-3-[(1R)-1-[[2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]benzonitrile (PubChem CID 167513974) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 2-methyl-3-[(1R)-1-[[2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 2-methyl-3-[(1R)-1-[[2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]benzonitrile
• PubChem CID: 167513974
• Molecular Formula: C27H33N7O3
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.26
• IUPAC Name: 2-methyl-3-[(1R)-1-[[2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]benzonitrile
• SMILES: Cc1nc(N[C@H](C)c2cccc(C#N)c2C)c2cn(N3CCOCC3)c(=O)c(N3CCOC[C@@H]3C)c2n1
• InChI: InChI=1S/C27H33N7O3/c1-17-16-37-13-10-33(17)25-24-23(15-34(27(25)35)32-8-11-36-12-9-32)26(31-20(4)30-24)29-19(3)22-7-5-6-21(14-28)18(22)2/h5-7,15,17,19H,8-13,16H2,1-4H3,(H,29,30,31)/t17-,19+/m0/s1
• InChIKey: DQVMJFVDPSVGTK-PKOBYXMFSA-N
• XLogP: 2.65
• TPSA: 108.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1R)-1-[[2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]benzonitrile?

The IUPAC name of 2-methyl-3-[(1R)-1-[[2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]benzonitrile (CID 167513974) is 2-methyl-3-[(1R)-1-[[2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]benzonitrile.

What is the SMILES notation for 2-methyl-3-[(1R)-1-[[2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]benzonitrile?

The canonical SMILES for 2-methyl-3-[(1R)-1-[[2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]benzonitrile is Cc1nc(N[C@H](C)c2cccc(C#N)c2C)c2cn(N3CCOCC3)c(=O)c(N3CCOC[C@@H]3C)c2n1.

What is the InChIKey of 2-methyl-3-[(1R)-1-[[2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]benzonitrile?

The InChIKey is DQVMJFVDPSVGTK-PKOBYXMFSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-17-16-37-13-10-33(17)25-24-23(15-34(27(25)35)32-8-11-36-12-9-32)26(31-20(4)30-24)29-19(3)22-7-5-6-21(14-28)18(22)2/h5-7,15,17,19H,8-13,16H2,1-4H3,(H,29,30,31)/t17-,19+/m0/s1.

What are the key properties of 2-methyl-3-[(1R)-1-[[2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]benzonitrile?

2-methyl-3-[(1R)-1-[[2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]benzonitrile has a molecular weight of 503.61 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[(1R)-1-[[2-methyl-8-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-7-oxopyrido[4,3-d]pyrimidin-4-yl]amino]ethyl]benzonitrile is sourced from PubChem (CID 167513974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).