1-[6-[(4-ethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol

C23H29N5O2 — CID 6538949

IUPAC1-[6-[(4-ethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
SMILESCCOc1ccc(CNc2nc(C#CC(C)(O)CC)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C23H29N5O2/c1-6-23(5,29)13-12-19-26-21(20-22(27-19)28(15-25-20)16(3)4)24-14-17-8-10-18(11-9-17)30-7-2/h8-11,15-16,29H,6-7,14H2,1-5H3,(H,24,26,27)
InChIKeyXGZWUVVMEGGQHD-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.93
Rot. Bonds7

About 1-[6-[(4-ethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol

1-[6-[(4-ethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol (PubChem CID 6538949) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-[6-[(4-ethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol.

Molecular Properties

Compound Name1-[6-[(4-ethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
PubChem CID6538949
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name1-[6-[(4-ethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
SMILESCCOc1ccc(CNc2nc(C#CC(C)(O)CC)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C23H29N5O2/c1-6-23(5,29)13-12-19-26-21(20-22(27-19)28(15-25-20)16(3)4)24-14-17-8-10-18(11-9-17)30-7-2/h8-11,15-16,29H,6-7,14H2,1-5H3,(H,24,26,27)
InChIKeyXGZWUVVMEGGQHD-UHFFFAOYSA-N
XLogP3.93
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 5494414
CID 5494414
CID 5289227
CID 5289227
CID 756722
CID 756722
CID 6538932
CID 6538932
CID 6538962
CID 6538962
CID 6538963
CID 6538963
CID 6538966
CID 6538966
CID 6538967
CID 6538967
CID 6918386
CID 6918386
CID 10320311
CID 10320311
CID 10339994
CID 10339994
CID 11493677
CID 11493677

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-ethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The IUPAC name of 1-[6-[(4-ethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol (CID 6538949) is 1-[6-[(4-ethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol.
What is the SMILES notation for 1-[6-[(4-ethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The canonical SMILES for 1-[6-[(4-ethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol is CCOc1ccc(CNc2nc(C#CC(C)(O)CC)nc3c2ncn3C(C)C)cc1.
What is the InChIKey of 1-[6-[(4-ethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The InChIKey is XGZWUVVMEGGQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-6-23(5,29)13-12-19-26-21(20-22(27-19)28(15-25-20)16(3)4)24-14-17-8-10-18(11-9-17)30-7-2/h8-11,15-16,29H,6-7,14H2,1-5H3,(H,24,26,27).
What are the key properties of 1-[6-[(4-ethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
1-[6-[(4-ethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol has a molecular weight of 407.52 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-ethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol is sourced from PubChem (CID 6538949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).