1-[(2S)-2-[7-[(3-cyclopentyloxyphenyl)methyl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone

C26H35N5O2 — CID 92622966

About 1-[(2S)-2-[7-[(3-cyclopentyloxyphenyl)methyl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone

1-[(2S)-2-[7-[(3-cyclopentyloxyphenyl)methyl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 92622966) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[(2S)-2-[7-[(3-cyclopentyloxyphenyl)methyl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-[7-[(3-cyclopentyloxyphenyl)methyl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 92622966
• Molecular Formula: C26H35N5O2
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.28
• IUPAC Name: 1-[(2S)-2-[7-[(3-cyclopentyloxyphenyl)methyl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: CNc1nc([C@@H]2CCCN2C(C)=O)nc2c1CCN(Cc1cccc(OC3CCCC3)c1)C2
• InChI: InChI=1S/C26H35N5O2/c1-18(32)31-13-6-11-24(31)26-28-23-17-30(14-12-22(23)25(27-2)29-26)16-19-7-5-10-21(15-19)33-20-8-3-4-9-20/h5,7,10,15,20,24H,3-4,6,8-9,11-14,16-17H2,1-2H3,(H,27,28,29)/t24-/m0/s1
• InChIKey: QLZVHWPGPKUEQT-DEOSSOPVSA-N
• XLogP: 4.08
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[7-[(3-cyclopentyloxyphenyl)methyl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[(2S)-2-[7-[(3-cyclopentyloxyphenyl)methyl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (CID 92622966) is 1-[(2S)-2-[7-[(3-cyclopentyloxyphenyl)methyl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[(2S)-2-[7-[(3-cyclopentyloxyphenyl)methyl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[(2S)-2-[7-[(3-cyclopentyloxyphenyl)methyl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is CNc1nc([C@@H]2CCCN2C(C)=O)nc2c1CCN(Cc1cccc(OC3CCCC3)c1)C2.

What is the InChIKey of 1-[(2S)-2-[7-[(3-cyclopentyloxyphenyl)methyl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is QLZVHWPGPKUEQT-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-18(32)31-13-6-11-24(31)26-28-23-17-30(14-12-22(23)25(27-2)29-26)16-19-7-5-10-21(15-19)33-20-8-3-4-9-20/h5,7,10,15,20,24H,3-4,6,8-9,11-14,16-17H2,1-2H3,(H,27,28,29)/t24-/m0/s1.

What are the key properties of 1-[(2S)-2-[7-[(3-cyclopentyloxyphenyl)methyl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?

1-[(2S)-2-[7-[(3-cyclopentyloxyphenyl)methyl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 449.60 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[7-[(3-cyclopentyloxyphenyl)methyl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 92622966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).