7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(3-fluorobuta-1,3-dien-2-yl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

C33H36ClFN6O2 — CID 165377600

About 7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(3-fluorobuta-1,3-dien-2-yl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(3-fluorobuta-1,3-dien-2-yl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (PubChem CID 165377600) has the molecular formula C33H36ClFN6O2 and a molecular weight of 603.14 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(3-fluorobuta-1,3-dien-2-yl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(3-fluorobuta-1,3-dien-2-yl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
• PubChem CID: 165377600
• Molecular Formula: C33H36ClFN6O2
• Molecular Weight: 603.14 g/mol
• Exact Mass: 602.26
• IUPAC Name: 7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(3-fluorobuta-1,3-dien-2-yl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2cccc4cccc(Cl)c24)C3)CCN1C(=C)C(=C)F
• InChI: InChI=1S/C33H36ClFN6O2/c1-21(35)22(2)41-15-14-40(18-25(41)17-36-3)32-27-20-42-30(26-11-5-8-23-9-6-12-28(34)31(23)26)16-29(27)37-33(38-32)43-19-24-10-7-13-39(24)4/h5-6,8-9,11-12,24-25,30H,1-2,7,10,13-20H2,4H3/t24-,25-,30?/m0/s1
• InChIKey: LLDARJOPGRBODQ-IGSIKQDTSA-N
• XLogP: 5.98
• TPSA: 58.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.14
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(3-fluorobuta-1,3-dien-2-yl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

The IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(3-fluorobuta-1,3-dien-2-yl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (CID 165377600) is 7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(3-fluorobuta-1,3-dien-2-yl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.

What is the SMILES notation for 7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(3-fluorobuta-1,3-dien-2-yl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(3-fluorobuta-1,3-dien-2-yl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2cccc4cccc(Cl)c24)C3)CCN1C(=C)C(=C)F.

What is the InChIKey of 7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(3-fluorobuta-1,3-dien-2-yl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

The InChIKey is LLDARJOPGRBODQ-IGSIKQDTSA-N. The full InChI is InChI=1S/C33H36ClFN6O2/c1-21(35)22(2)41-15-14-40(18-25(41)17-36-3)32-27-20-42-30(26-11-5-8-23-9-6-12-28(34)31(23)26)16-29(27)37-33(38-32)43-19-24-10-7-13-39(24)4/h5-6,8-9,11-12,24-25,30H,1-2,7,10,13-20H2,4H3/t24-,25-,30?/m0/s1.

What are the key properties of 7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(3-fluorobuta-1,3-dien-2-yl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(3-fluorobuta-1,3-dien-2-yl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine has a molecular weight of 603.14 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-chloronaphthalen-1-yl)-4-[(3R)-4-(3-fluorobuta-1,3-dien-2-yl)-3-(isocyanomethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is sourced from PubChem (CID 165377600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).