2-methyl-3-[6-(3-quinazolin-4-ylpyrrolidin-1-yl)purin-9-yl]propan-1-ol

C21H23N7O — CID 167880070

IUPAC2-methyl-3-[6-(3-quinazolin-4-ylpyrrolidin-1-yl)purin-9-yl]propan-1-ol
SMILESCC(CO)Cn1cnc2c(N3CCC(c4ncnc5ccccc45)C3)ncnc21
InChIInChI=1S/C21H23N7O/c1-14(10-29)8-28-13-26-19-20(24-12-25-21(19)28)27-7-6-15(9-27)18-16-4-2-3-5-17(16)22-11-23-18/h2-5,11-15,29H,6-10H2,1H3
InChIKeyVMQVXQUUIRJLNV-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.39
Rot. Bonds5

About 2-methyl-3-[6-(3-quinazolin-4-ylpyrrolidin-1-yl)purin-9-yl]propan-1-ol

2-methyl-3-[6-(3-quinazolin-4-ylpyrrolidin-1-yl)purin-9-yl]propan-1-ol (PubChem CID 167880070) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-methyl-3-[6-(3-quinazolin-4-ylpyrrolidin-1-yl)purin-9-yl]propan-1-ol.

Molecular Properties

Compound Name2-methyl-3-[6-(3-quinazolin-4-ylpyrrolidin-1-yl)purin-9-yl]propan-1-ol
PubChem CID167880070
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name2-methyl-3-[6-(3-quinazolin-4-ylpyrrolidin-1-yl)purin-9-yl]propan-1-ol
SMILESCC(CO)Cn1cnc2c(N3CCC(c4ncnc5ccccc45)C3)ncnc21
InChIInChI=1S/C21H23N7O/c1-14(10-29)8-28-13-26-19-20(24-12-25-21(19)28)27-7-6-15(9-27)18-16-4-2-3-5-17(16)22-11-23-18/h2-5,11-15,29H,6-10H2,1H3
InChIKeyVMQVXQUUIRJLNV-UHFFFAOYSA-N
XLogP2.39
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[6-(3-quinazolin-4-ylpyrrolidin-1-yl)purin-9-yl]propan-1-ol?
The IUPAC name of 2-methyl-3-[6-(3-quinazolin-4-ylpyrrolidin-1-yl)purin-9-yl]propan-1-ol (CID 167880070) is 2-methyl-3-[6-(3-quinazolin-4-ylpyrrolidin-1-yl)purin-9-yl]propan-1-ol.
What is the SMILES notation for 2-methyl-3-[6-(3-quinazolin-4-ylpyrrolidin-1-yl)purin-9-yl]propan-1-ol?
The canonical SMILES for 2-methyl-3-[6-(3-quinazolin-4-ylpyrrolidin-1-yl)purin-9-yl]propan-1-ol is CC(CO)Cn1cnc2c(N3CCC(c4ncnc5ccccc45)C3)ncnc21.
What is the InChIKey of 2-methyl-3-[6-(3-quinazolin-4-ylpyrrolidin-1-yl)purin-9-yl]propan-1-ol?
The InChIKey is VMQVXQUUIRJLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-14(10-29)8-28-13-26-19-20(24-12-25-21(19)28)27-7-6-15(9-27)18-16-4-2-3-5-17(16)22-11-23-18/h2-5,11-15,29H,6-10H2,1H3.
What are the key properties of 2-methyl-3-[6-(3-quinazolin-4-ylpyrrolidin-1-yl)purin-9-yl]propan-1-ol?
2-methyl-3-[6-(3-quinazolin-4-ylpyrrolidin-1-yl)purin-9-yl]propan-1-ol has a molecular weight of 389.46 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[6-(3-quinazolin-4-ylpyrrolidin-1-yl)purin-9-yl]propan-1-ol is sourced from PubChem (CID 167880070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).