2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C28H37N7OS — CID 157023380

About 2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 157023380) has the molecular formula C28H37N7OS and a molecular weight of 519.72 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 157023380
• Molecular Formula: C28H37N7OS
• Molecular Weight: 519.72 g/mol
• Exact Mass: 519.28
• IUPAC Name: 2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CCN(c1cccc3c1SCCC3)C2
• InChI: InChI=1S/C28H37N7OS/c1-33-13-3-7-22(33)19-36-28-31-24-18-34(25-8-2-5-20-6-4-16-37-26(20)25)14-10-23(24)27(32-28)35-15-12-30-21(17-35)9-11-29/h2,5,8,21-22,30H,3-4,6-7,9-10,12-19H2,1H3/t21-,22-/m0/s1
• InChIKey: YXNLZKFFPZLNMB-VXKWHMMOSA-N
• XLogP: 3.24
• TPSA: 80.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.72
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 157023380) is 2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is CN1CCC[C@H]1COc1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CCN(c1cccc3c1SCCC3)C2.

What is the InChIKey of 2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is YXNLZKFFPZLNMB-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H37N7OS/c1-33-13-3-7-22(33)19-36-28-31-24-18-34(25-8-2-5-20-6-4-16-37-26(20)25)14-10-23(24)27(32-28)35-15-12-30-21(17-35)9-11-29/h2,5,8,21-22,30H,3-4,6-7,9-10,12-19H2,1H3/t21-,22-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 519.72 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 157023380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).