1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one

C26H27N5O3 — CID 167543556

IUPAC1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one
SMILESCn1cnc2nc(-c3ccc(CC(=O)Cc4ccc(CO)cc4)cc3)nc(N3CCOCC3)c21
InChIInChI=1S/C26H27N5O3/c1-30-17-27-25-23(30)26(31-10-12-34-13-11-31)29-24(28-25)21-8-6-19(7-9-21)15-22(33)14-18-2-4-20(16-32)5-3-18/h2-9,17,32H,10-16H2,1H3
InChIKeyXYPDUNNDKIBRSN-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.71
Rot. Bonds7

About 1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one

1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one (PubChem CID 167543556) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one
PubChem CID167543556
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one
SMILESCn1cnc2nc(-c3ccc(CC(=O)Cc4ccc(CO)cc4)cc3)nc(N3CCOCC3)c21
InChIInChI=1S/C26H27N5O3/c1-30-17-27-25-23(30)26(31-10-12-34-13-11-31)29-24(28-25)21-8-6-19(7-9-21)15-22(33)14-18-2-4-20(16-32)5-3-18/h2-9,17,32H,10-16H2,1H3
InChIKeyXYPDUNNDKIBRSN-UHFFFAOYSA-N
XLogP2.71
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one with MolForge

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Related Compounds

(4-(6-morpholino-9H-purin-2-yl)phenyl)methanol
CID 25069592
[4-[[6-(Dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]phenyl]methanol
CID 5271740
(3-(6-morpholino-9-(piperidin-4-yl)-9H-purin-2-yl)phenyl)methanol
CID 25070551
1-(4-(2-(3-(hydroxymethyl)phenyl)-6-morpholino-9H-purin-9-yl)piperidin-1-yl)ethanone
CID 25070552
3-(9-(1-benzylpiperidin-4-yl)-6-morpholino-9H-purin-2-yl)phenol
CID 25070554
(3-(9-((1-benzylpiperidin-4-yl)methyl)-6-morpholino-9H-purin-2-yl)phenyl)methanol
CID 25070555
(3-(9-(1-benzylpiperidin-4-yl)-6-morpholino-9H-purin-2-yl)phenyl)methanol
CID 25070882
(3-(9-(1-(2-fluorobenzyl)piperidin-4-yl)-6-morpholino-9H-purin-2-yl)phenyl)methanol
CID 25071519
(3-(9-(1-(4-fluorobenzyl)piperidin-4-yl)-6-morpholino-9H-purin-2-yl)phenyl)methanol
CID 25071520
N-hydroxy-7-(2-(3-(hydroxymethyl)phenyl)-6-morpholino-9H-purin-9-yl)heptanamide
CID 118366969
N-hydroxy-7-[2-[4-(hydroxymethyl)phenyl]-6-morpholin-4-ylpurin-9-yl]heptanamide
CID 118374522
2,6,9-Trisubstituted purine deriv. 12
CID 6538917

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one?
The IUPAC name of 1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one (CID 167543556) is 1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one?
The canonical SMILES for 1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one is Cn1cnc2nc(-c3ccc(CC(=O)Cc4ccc(CO)cc4)cc3)nc(N3CCOCC3)c21.
What is the InChIKey of 1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one?
The InChIKey is XYPDUNNDKIBRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-30-17-27-25-23(30)26(31-10-12-34-13-11-31)29-24(28-25)21-8-6-19(7-9-21)15-22(33)14-18-2-4-20(16-32)5-3-18/h2-9,17,32H,10-16H2,1H3.
What are the key properties of 1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one?
1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one has a molecular weight of 457.53 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)phenyl]-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]propan-2-one is sourced from PubChem (CID 167543556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).