N-[4-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide

C23H24N10O2 — CID 117079969

IUPACN-[4-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(Nc3ccncn3)nc3c2ncn3CCN2CCCC2=O)cc1
InChIInChI=1S/C23H24N10O2/c1-15(34)27-16-4-6-17(7-5-16)28-21-20-22(31-23(30-21)29-18-8-9-24-13-25-18)33(14-26-20)12-11-32-10-2-3-19(32)35/h4-9,13-14H,2-3,10-12H2,1H3,(H,27,34)(H2,24,25,28,29,30,31)
InChIKeyCDMSNEHDHYEJTD-UHFFFAOYSA-N
MW472.51 g/mol
LogP2.68
Rot. Bonds8

About N-[4-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide

N-[4-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide (PubChem CID 117079969) has the molecular formula C23H24N10O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is N-[4-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide
PubChem CID117079969
Molecular FormulaC23H24N10O2
Molecular Weight472.51 g/mol
Exact Mass472.21
IUPAC NameN-[4-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(Nc3ccncn3)nc3c2ncn3CCN2CCCC2=O)cc1
InChIInChI=1S/C23H24N10O2/c1-15(34)27-16-4-6-17(7-5-16)28-21-20-22(31-23(30-21)29-18-8-9-24-13-25-18)33(14-26-20)12-11-32-10-2-3-19(32)35/h4-9,13-14H,2-3,10-12H2,1H3,(H,27,34)(H2,24,25,28,29,30,31)
InChIKeyCDMSNEHDHYEJTD-UHFFFAOYSA-N
XLogP2.68
TPSA142.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide (CID 117079969) is N-[4-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nc(Nc3ccncn3)nc3c2ncn3CCN2CCCC2=O)cc1.
What is the InChIKey of N-[4-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide?
The InChIKey is CDMSNEHDHYEJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N10O2/c1-15(34)27-16-4-6-17(7-5-16)28-21-20-22(31-23(30-21)29-18-8-9-24-13-25-18)33(14-26-20)12-11-32-10-2-3-19(32)35/h4-9,13-14H,2-3,10-12H2,1H3,(H,27,34)(H2,24,25,28,29,30,31).
What are the key properties of N-[4-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide?
N-[4-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide has a molecular weight of 472.51 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide is sourced from PubChem (CID 117079969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).