2-[(2S)-4-[3-(8-chloronaphthalen-1-yl)-2-ethyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C33H35ClN8O3 — CID 167526388

About 2-[(2S)-4-[3-(8-chloronaphthalen-1-yl)-2-ethyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[3-(8-chloronaphthalen-1-yl)-2-ethyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 167526388) has the molecular formula C33H35ClN8O3 and a molecular weight of 627.15 g/mol. Its IUPAC name is 2-[(2S)-4-[3-(8-chloronaphthalen-1-yl)-2-ethyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[3-(8-chloronaphthalen-1-yl)-2-ethyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 167526388
• Molecular Formula: C33H35ClN8O3
• Molecular Weight: 627.15 g/mol
• Exact Mass: 626.25
• IUPAC Name: 2-[(2S)-4-[3-(8-chloronaphthalen-1-yl)-2-ethyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(=O)n(-c4cccc5cccc(Cl)c45)c(CC)nc23)C[C@@H]1CC#N
• InChI: InChI=1S/C33H35ClN8O3/c1-4-26-36-29-30(32(44)42(26)25-13-7-10-21-9-6-12-24(34)28(21)25)37-33(45-20-23-11-8-16-39(23)3)38-31(29)40-17-18-41(27(43)5-2)22(19-40)14-15-35/h5-7,9-10,12-13,22-23H,2,4,8,11,14,16-20H2,1,3H3/t22-,23-/m0/s1
• InChIKey: LYCBAHKDPXSCQE-GOTSBHOMSA-N
• XLogP: 4.13
• TPSA: 120.48 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.15
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[3-(8-chloronaphthalen-1-yl)-2-ethyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[3-(8-chloronaphthalen-1-yl)-2-ethyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 167526388) is 2-[(2S)-4-[3-(8-chloronaphthalen-1-yl)-2-ethyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[3-(8-chloronaphthalen-1-yl)-2-ethyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[3-(8-chloronaphthalen-1-yl)-2-ethyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(=O)n(-c4cccc5cccc(Cl)c45)c(CC)nc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[3-(8-chloronaphthalen-1-yl)-2-ethyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is LYCBAHKDPXSCQE-GOTSBHOMSA-N. The full InChI is InChI=1S/C33H35ClN8O3/c1-4-26-36-29-30(32(44)42(26)25-13-7-10-21-9-6-12-24(34)28(21)25)37-33(45-20-23-11-8-16-39(23)3)38-31(29)40-17-18-41(27(43)5-2)22(19-40)14-15-35/h5-7,9-10,12-13,22-23H,2,4,8,11,14,16-20H2,1,3H3/t22-,23-/m0/s1.

What are the key properties of 2-[(2S)-4-[3-(8-chloronaphthalen-1-yl)-2-ethyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[3-(8-chloronaphthalen-1-yl)-2-ethyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 627.15 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[3-(8-chloronaphthalen-1-yl)-2-ethyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 167526388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).