1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C31H34ClN7O2 — CID 164735302

About 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 164735302) has the molecular formula C31H34ClN7O2 and a molecular weight of 572.11 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 164735302
• Molecular Formula: C31H34ClN7O2
• Molecular Weight: 572.11 g/mol
• Exact Mass: 571.25
• IUPAC Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(N3CC(N(C)C)C3)nc3c2COC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C31H34ClN7O2/c1-5-28(40)39-13-12-37(16-21(39)15-33-2)30-24-19-41-27(23-10-6-8-20-9-7-11-25(32)29(20)23)14-26(24)34-31(35-30)38-17-22(18-38)36(3)4/h5-11,21-22,27H,1,12-19H2,3-4H3/t21-,27?/m0/s1
• InChIKey: VDWUCZUYYHVKDZ-LWAJAQLZSA-N
• XLogP: 3.97
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.11
LogP ≤ 5	3.97
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 164735302) is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(N3CC(N(C)C)C3)nc3c2COC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is VDWUCZUYYHVKDZ-LWAJAQLZSA-N. The full InChI is InChI=1S/C31H34ClN7O2/c1-5-28(40)39-13-12-37(16-21(39)15-33-2)30-24-19-41-27(23-10-6-8-20-9-7-11-25(32)29(20)23)14-26(24)34-31(35-30)38-17-22(18-38)36(3)4/h5-11,21-22,27H,1,12-19H2,3-4H3/t21-,27?/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 572.11 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164735302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).