1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpropan-2-ol

C19H27N7O — CID 46926801

IUPAC1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpropan-2-ol
SMILESCC(C)n1cnc2c(NCc3ccccc3N)nc(NCC(C)(C)O)nc21
InChIInChI=1S/C19H27N7O/c1-12(2)26-11-23-15-16(21-9-13-7-5-6-8-14(13)20)24-18(25-17(15)26)22-10-19(3,4)27/h5-8,11-12,27H,9-10,20H2,1-4H3,(H2,21,22,24,25)
InChIKeyDCHDOYXSTZNERE-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.78
Rot. Bonds7

About 1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpropan-2-ol

1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpropan-2-ol (PubChem CID 46926801) has the molecular formula C19H27N7O and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpropan-2-ol
PubChem CID46926801
Molecular FormulaC19H27N7O
Molecular Weight369.47 g/mol
Exact Mass369.23
IUPAC Name1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpropan-2-ol
SMILESCC(C)n1cnc2c(NCc3ccccc3N)nc(NCC(C)(C)O)nc21
InChIInChI=1S/C19H27N7O/c1-12(2)26-11-23-15-16(21-9-13-7-5-6-8-14(13)20)24-18(25-17(15)26)22-10-19(3,4)27/h5-8,11-12,27H,9-10,20H2,1-4H3,(H2,21,22,24,25)
InChIKeyDCHDOYXSTZNERE-UHFFFAOYSA-N
XLogP2.78
TPSA113.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpropan-2-ol (CID 46926801) is 1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpropan-2-ol is CC(C)n1cnc2c(NCc3ccccc3N)nc(NCC(C)(C)O)nc21.
What is the InChIKey of 1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpropan-2-ol?
The InChIKey is DCHDOYXSTZNERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O/c1-12(2)26-11-23-15-16(21-9-13-7-5-6-8-14(13)20)24-18(25-17(15)26)22-10-19(3,4)27/h5-8,11-12,27H,9-10,20H2,1-4H3,(H2,21,22,24,25).
What are the key properties of 1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpropan-2-ol?
1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpropan-2-ol has a molecular weight of 369.47 g/mol, XLogP of 2.78, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpropan-2-ol is sourced from PubChem (CID 46926801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).