N-[4-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide

C23H19N9O — CID 117079216

IUPACN-[4-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(Nc3ccncn3)nc3c2ncn3-c2ccccc2)cc1
InChIInChI=1S/C23H19N9O/c1-15(33)27-16-7-9-17(10-8-16)28-21-20-22(32(14-26-20)18-5-3-2-4-6-18)31-23(30-21)29-19-11-12-24-13-25-19/h2-14H,1H3,(H,27,33)(H2,24,25,28,29,30,31)
InChIKeyMZNXTGMKYXMHBE-UHFFFAOYSA-N
MW437.47 g/mol
LogP4.05
Rot. Bonds6

About N-[4-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide

N-[4-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide (PubChem CID 117079216) has the molecular formula C23H19N9O and a molecular weight of 437.47 g/mol. Its IUPAC name is N-[4-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide
PubChem CID117079216
Molecular FormulaC23H19N9O
Molecular Weight437.47 g/mol
Exact Mass437.17
IUPAC NameN-[4-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(Nc3ccncn3)nc3c2ncn3-c2ccccc2)cc1
InChIInChI=1S/C23H19N9O/c1-15(33)27-16-7-9-17(10-8-16)28-21-20-22(32(14-26-20)18-5-3-2-4-6-18)31-23(30-21)29-19-11-12-24-13-25-19/h2-14H,1H3,(H,27,33)(H2,24,25,28,29,30,31)
InChIKeyMZNXTGMKYXMHBE-UHFFFAOYSA-N
XLogP4.05
TPSA122.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide (CID 117079216) is N-[4-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nc(Nc3ccncn3)nc3c2ncn3-c2ccccc2)cc1.
What is the InChIKey of N-[4-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide?
The InChIKey is MZNXTGMKYXMHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N9O/c1-15(33)27-16-7-9-17(10-8-16)28-21-20-22(32(14-26-20)18-5-3-2-4-6-18)31-23(30-21)29-19-11-12-24-13-25-19/h2-14H,1H3,(H,27,33)(H2,24,25,28,29,30,31).
What are the key properties of N-[4-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide?
N-[4-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide has a molecular weight of 437.47 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide is sourced from PubChem (CID 117079216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).