2-[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-methylcyclopropane-1-carbaldehyde

C28H35N7O2 — CID 87561834

About 2-[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-methylcyclopropane-1-carbaldehyde

2-[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-methylcyclopropane-1-carbaldehyde (PubChem CID 87561834) has the molecular formula C28H35N7O2 and a molecular weight of 501.64 g/mol. Its IUPAC name is 2-[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-methylcyclopropane-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-methylcyclopropane-1-carbaldehyde
• PubChem CID: 87561834
• Molecular Formula: C28H35N7O2
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.29
• IUPAC Name: 2-[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-methylcyclopropane-1-carbaldehyde
• SMILES: COc1cc(C2=CCN(C3CC3(C)C=O)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
• InChI: InChI=1S/C28H35N7O2/c1-28(16-36)15-23(28)35-12-10-18(11-13-35)19-8-9-21(22(14-19)37-2)32-27-33-25-24(29-17-30-25)26(34-27)31-20-6-4-3-5-7-20/h8-10,14,16-17,20,23H,3-7,11-13,15H2,1-2H3,(H3,29,30,31,32,33,34)
• InChIKey: PGDUXTOXWFCZRK-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-methylcyclopropane-1-carbaldehyde?

The IUPAC name of 2-[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-methylcyclopropane-1-carbaldehyde (CID 87561834) is 2-[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-methylcyclopropane-1-carbaldehyde.

What is the SMILES notation for 2-[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-methylcyclopropane-1-carbaldehyde?

The canonical SMILES for 2-[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-methylcyclopropane-1-carbaldehyde is COc1cc(C2=CCN(C3CC3(C)C=O)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.

What is the InChIKey of 2-[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-methylcyclopropane-1-carbaldehyde?

The InChIKey is PGDUXTOXWFCZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O2/c1-28(16-36)15-23(28)35-12-10-18(11-13-35)19-8-9-21(22(14-19)37-2)32-27-33-25-24(29-17-30-25)26(34-27)31-20-6-4-3-5-7-20/h8-10,14,16-17,20,23H,3-7,11-13,15H2,1-2H3,(H3,29,30,31,32,33,34).

What are the key properties of 2-[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-methylcyclopropane-1-carbaldehyde?

2-[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-methylcyclopropane-1-carbaldehyde has a molecular weight of 501.64 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-methylcyclopropane-1-carbaldehyde is sourced from PubChem (CID 87561834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).