bis(2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine);methane

C48H58Cl2N8 — CID 158343101

About bis(2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine);methane

bis(2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine);methane (PubChem CID 158343101) has the molecular formula C48H58Cl2N8 and a molecular weight of 817.95 g/mol. Its IUPAC name is bis(2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine);methane.

Molecular Properties

• Compound Name: bis(2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine);methane
• PubChem CID: 158343101
• Molecular Formula: C48H58Cl2N8
• Molecular Weight: 817.95 g/mol
• Exact Mass: 816.42
• IUPAC Name: bis(2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine);methane
• SMILES: C.C.C#CC[C@@H]1CCCN(c2nc(Cl)nc3c2CN(C2CCc4ccccc42)C3)C1.C#CC[C@@H]1CCCN(c2nc(Cl)nc3c2CN(C2CCc4ccccc42)C3)C1
• InChI: InChI=1S/2C23H25ClN4.2CH4/c2*1-2-6-16-7-5-12-27(13-16)22-19-14-28(15-20(19)25-23(24)26-22)21-11-10-17-8-3-4-9-18(17)21;;/h2*1,3-4,8-9,16,21H,5-7,10-15H2;2*1H4/t2*16-,21?;;/m11../s1
• InChIKey: GRJXUANWVABIQY-KZWNJLRZSA-N
• XLogP: 10.02
• TPSA: 64.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.95
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine);methane?

The IUPAC name of bis(2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine);methane (CID 158343101) is bis(2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine);methane.

What is the SMILES notation for bis(2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine);methane?

The canonical SMILES for bis(2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine);methane is C.C.C#CC[C@@H]1CCCN(c2nc(Cl)nc3c2CN(C2CCc4ccccc42)C3)C1.C#CC[C@@H]1CCCN(c2nc(Cl)nc3c2CN(C2CCc4ccccc42)C3)C1.

What is the InChIKey of bis(2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine);methane?

The InChIKey is GRJXUANWVABIQY-KZWNJLRZSA-N. The full InChI is InChI=1S/2C23H25ClN4.2CH4/c2*1-2-6-16-7-5-12-27(13-16)22-19-14-28(15-20(19)25-23(24)26-22)21-11-10-17-8-3-4-9-18(17)21;;/h2*1,3-4,8-9,16,21H,5-7,10-15H2;2*1H4/t2*16-,21?;;/m11../s1.

What are the key properties of bis(2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine);methane?

bis(2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine);methane has a molecular weight of 817.95 g/mol, XLogP of 10.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine);methane is sourced from PubChem (CID 158343101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).