2-[4-[2-[[(2R)-3-methyl-1,3-oxazinan-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C32H37N7O3 — CID 164704868

About 2-[4-[2-[[(2R)-3-methyl-1,3-oxazinan-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[2-[[(2R)-3-methyl-1,3-oxazinan-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 164704868) has the molecular formula C32H37N7O3 and a molecular weight of 567.69 g/mol. Its IUPAC name is 2-[4-[2-[[(2R)-3-methyl-1,3-oxazinan-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[[(2R)-3-methyl-1,3-oxazinan-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 164704868
• Molecular Formula: C32H37N7O3
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.30
• IUPAC Name: 2-[4-[2-[[(2R)-3-methyl-1,3-oxazinan-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@H]3OCCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N
• InChI: InChI=1S/C32H37N7O3/c1-3-29(40)39-18-17-38(20-24(39)12-14-33)31-26-13-16-37(28-11-6-9-23-8-4-5-10-25(23)28)21-27(26)34-32(35-31)42-22-30-36(2)15-7-19-41-30/h3-6,8-11,24,30H,1,7,12-13,15-22H2,2H3/t24?,30-/m1/s1
• InChIKey: QPMMOEYNFWFHSP-BXFARTRRSA-N
• XLogP: 3.37
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2R)-3-methyl-1,3-oxazinan-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[2-[[(2R)-3-methyl-1,3-oxazinan-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 164704868) is 2-[4-[2-[[(2R)-3-methyl-1,3-oxazinan-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[2-[[(2R)-3-methyl-1,3-oxazinan-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[2-[[(2R)-3-methyl-1,3-oxazinan-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@H]3OCCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N.

What is the InChIKey of 2-[4-[2-[[(2R)-3-methyl-1,3-oxazinan-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is QPMMOEYNFWFHSP-BXFARTRRSA-N. The full InChI is InChI=1S/C32H37N7O3/c1-3-29(40)39-18-17-38(20-24(39)12-14-33)31-26-13-16-37(28-11-6-9-23-8-4-5-10-25(23)28)21-27(26)34-32(35-31)42-22-30-36(2)15-7-19-41-30/h3-6,8-11,24,30H,1,7,12-13,15-22H2,2H3/t24?,30-/m1/s1.

What are the key properties of 2-[4-[2-[[(2R)-3-methyl-1,3-oxazinan-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[2-[[(2R)-3-methyl-1,3-oxazinan-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 567.69 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2R)-3-methyl-1,3-oxazinan-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 164704868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).