2-methyl-2-[3-[2-[4-methyl-3-[[6-[[(3S)-oxolan-3-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]propanenitrile

C30H30N6O2 — CID 159862896

About 2-methyl-2-[3-[2-[4-methyl-3-[[6-[[(3S)-oxolan-3-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]propanenitrile

2-methyl-2-[3-[2-[4-methyl-3-[[6-[[(3S)-oxolan-3-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]propanenitrile (PubChem CID 159862896) has the molecular formula C30H30N6O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 2-methyl-2-[3-[2-[4-methyl-3-[[6-[[(3S)-oxolan-3-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]propanenitrile.

Molecular Properties

• Compound Name: 2-methyl-2-[3-[2-[4-methyl-3-[[6-[[(3S)-oxolan-3-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]propanenitrile
• PubChem CID: 159862896
• Molecular Formula: C30H30N6O2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.24
• IUPAC Name: 2-methyl-2-[3-[2-[4-methyl-3-[[6-[[(3S)-oxolan-3-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]propanenitrile
• SMILES: Cc1ccc(CC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2ccc(N[C@H]3CCOC3)nc12
• InChI: InChI=1S/C30H30N6O2/c1-19-7-8-20(14-26(37)21-5-4-6-22(15-21)30(2,3)17-31)13-25(19)35-29-28-24(32-18-33-29)9-10-27(36-28)34-23-11-12-38-16-23/h4-10,13,15,18,23H,11-12,14,16H2,1-3H3,(H,34,36)(H,32,33,35)/t23-/m0/s1
• InChIKey: NRJIDFZBTHHSML-QHCPKHFHSA-N
• XLogP: 5.50
• TPSA: 112.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[2-[4-methyl-3-[[6-[[(3S)-oxolan-3-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]propanenitrile?

The IUPAC name of 2-methyl-2-[3-[2-[4-methyl-3-[[6-[[(3S)-oxolan-3-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]propanenitrile (CID 159862896) is 2-methyl-2-[3-[2-[4-methyl-3-[[6-[[(3S)-oxolan-3-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]propanenitrile.

What is the SMILES notation for 2-methyl-2-[3-[2-[4-methyl-3-[[6-[[(3S)-oxolan-3-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]propanenitrile?

The canonical SMILES for 2-methyl-2-[3-[2-[4-methyl-3-[[6-[[(3S)-oxolan-3-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]propanenitrile is Cc1ccc(CC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2ccc(N[C@H]3CCOC3)nc12.

What is the InChIKey of 2-methyl-2-[3-[2-[4-methyl-3-[[6-[[(3S)-oxolan-3-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]propanenitrile?

The InChIKey is NRJIDFZBTHHSML-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H30N6O2/c1-19-7-8-20(14-26(37)21-5-4-6-22(15-21)30(2,3)17-31)13-25(19)35-29-28-24(32-18-33-29)9-10-27(36-28)34-23-11-12-38-16-23/h4-10,13,15,18,23H,11-12,14,16H2,1-3H3,(H,34,36)(H,32,33,35)/t23-/m0/s1.

What are the key properties of 2-methyl-2-[3-[2-[4-methyl-3-[[6-[[(3S)-oxolan-3-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]propanenitrile?

2-methyl-2-[3-[2-[4-methyl-3-[[6-[[(3S)-oxolan-3-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]propanenitrile has a molecular weight of 506.61 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[3-[2-[4-methyl-3-[[6-[[(3S)-oxolan-3-yl]amino]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]acetyl]phenyl]propanenitrile is sourced from PubChem (CID 159862896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).