1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one

C23H28FN5O2 — CID 92623055

About 1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one

1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one (PubChem CID 92623055) has the molecular formula C23H28FN5O2 and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
• PubChem CID: 92623055
• Molecular Formula: C23H28FN5O2
• Molecular Weight: 425.51 g/mol
• Exact Mass: 425.22
• IUPAC Name: 1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
• SMILES: CNc1nc([C@H]2CCCN2C(=O)CCc2ccc(F)cc2)nc2c1CCN(C(C)=O)C2
• InChI: InChI=1S/C23H28FN5O2/c1-15(30)28-13-11-18-19(14-28)26-23(27-22(18)25-2)20-4-3-12-29(20)21(31)10-7-16-5-8-17(24)9-6-16/h5-6,8-9,20H,3-4,7,10-14H2,1-2H3,(H,25,26,27)/t20-/m1/s1
• InChIKey: DVMSGSIBIMSECJ-HXUWFJFHSA-N
• XLogP: 2.86
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.51
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one?

The IUPAC name of 1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one (CID 92623055) is 1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one.

What is the SMILES notation for 1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one?

The canonical SMILES for 1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one is CNc1nc([C@H]2CCCN2C(=O)CCc2ccc(F)cc2)nc2c1CCN(C(C)=O)C2.

What is the InChIKey of 1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one?

The InChIKey is DVMSGSIBIMSECJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H28FN5O2/c1-15(30)28-13-11-18-19(14-28)26-23(27-22(18)25-2)20-4-3-12-29(20)21(31)10-7-16-5-8-17(24)9-6-16/h5-6,8-9,20H,3-4,7,10-14H2,1-2H3,(H,25,26,27)/t20-/m1/s1.

What are the key properties of 1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one?

1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one has a molecular weight of 425.51 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 92623055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).