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

C26H36N6O — CID 124956030

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

1-[(3S)-3-[4-(methylamino)-6-[(1-propan-2-yl-2,3-dihydroindol-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 124956030) has the molecular formula C26H36N6O and a molecular weight of 448.62 g/mol. Its IUPAC name is 1-[(3S)-3-[4-(methylamino)-6-[(1-propan-2-yl-2,3-dihydroindol-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-(methylamino)-6-[(1-propan-2-yl-2,3-dihydroindol-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 124956030
• Molecular Formula: C26H36N6O
• Molecular Weight: 448.62 g/mol
• Exact Mass: 448.30
• IUPAC Name: 1-[(3S)-3-[4-(methylamino)-6-[(1-propan-2-yl-2,3-dihydroindol-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: CNc1nc([C@H]2CCN(C(C)=O)C2)nc2c1CN(Cc1ccc3c(c1)CCN3C(C)C)CC2
• InChI: InChI=1S/C26H36N6O/c1-17(2)32-12-8-20-13-19(5-6-24(20)32)14-30-10-9-23-22(16-30)26(27-4)29-25(28-23)21-7-11-31(15-21)18(3)33/h5-6,13,17,21H,7-12,14-16H2,1-4H3,(H,27,28,29)/t21-/m0/s1
• InChIKey: FOISFZLJEGLGDO-NRFANRHFSA-N
• XLogP: 3.18
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.62
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-3-[4-(methylamino)-6-[(1-propan-2-yl-2,3-dihydroindol-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (CID 124956030) is 1-[(3S)-3-[4-(methylamino)-6-[(1-propan-2-yl-2,3-dihydroindol-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

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

The canonical SMILES for 1-[(3S)-3-[4-(methylamino)-6-[(1-propan-2-yl-2,3-dihydroindol-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is CNc1nc([C@H]2CCN(C(C)=O)C2)nc2c1CN(Cc1ccc3c(c1)CCN3C(C)C)CC2.

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

The InChIKey is FOISFZLJEGLGDO-NRFANRHFSA-N. The full InChI is InChI=1S/C26H36N6O/c1-17(2)32-12-8-20-13-19(5-6-24(20)32)14-30-10-9-23-22(16-30)26(27-4)29-25(28-23)21-7-11-31(15-21)18(3)33/h5-6,13,17,21H,7-12,14-16H2,1-4H3,(H,27,28,29)/t21-/m0/s1.

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

1-[(3S)-3-[4-(methylamino)-6-[(1-propan-2-yl-2,3-dihydroindol-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 448.62 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-(methylamino)-6-[(1-propan-2-yl-2,3-dihydroindol-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 124956030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).