N-[3-(2-cyanopropan-2-yl)phenyl]-4-fluoro-3-(7H-purin-6-ylamino)benzamide

C22H18FN7O — CID 137353589

IUPACN-[3-(2-cyanopropan-2-yl)phenyl]-4-fluoro-3-(7H-purin-6-ylamino)benzamide
SMILESCC(C)(C#N)c1cccc(NC(=O)c2ccc(F)c(Nc3ncnc4nc[nH]c34)c2)c1
InChIInChI=1S/C22H18FN7O/c1-22(2,10-24)14-4-3-5-15(9-14)29-21(31)13-6-7-16(23)17(8-13)30-20-18-19(26-11-25-18)27-12-28-20/h3-9,11-12H,1-2H3,(H,29,31)(H2,25,26,27,28,30)
InChIKeyNLZGSPCVSSKQGX-UHFFFAOYSA-N
MW415.43 g/mol
LogP4.29
Rot. Bonds5

About N-[3-(2-cyanopropan-2-yl)phenyl]-4-fluoro-3-(7H-purin-6-ylamino)benzamide

N-[3-(2-cyanopropan-2-yl)phenyl]-4-fluoro-3-(7H-purin-6-ylamino)benzamide (PubChem CID 137353589) has the molecular formula C22H18FN7O and a molecular weight of 415.43 g/mol. Its IUPAC name is N-[3-(2-cyanopropan-2-yl)phenyl]-4-fluoro-3-(7H-purin-6-ylamino)benzamide.

Molecular Properties

Compound NameN-[3-(2-cyanopropan-2-yl)phenyl]-4-fluoro-3-(7H-purin-6-ylamino)benzamide
PubChem CID137353589
Molecular FormulaC22H18FN7O
Molecular Weight415.43 g/mol
Exact Mass415.16
IUPAC NameN-[3-(2-cyanopropan-2-yl)phenyl]-4-fluoro-3-(7H-purin-6-ylamino)benzamide
SMILESCC(C)(C#N)c1cccc(NC(=O)c2ccc(F)c(Nc3ncnc4nc[nH]c34)c2)c1
InChIInChI=1S/C22H18FN7O/c1-22(2,10-24)14-4-3-5-15(9-14)29-21(31)13-6-7-16(23)17(8-13)30-20-18-19(26-11-25-18)27-12-28-20/h3-9,11-12H,1-2H3,(H,29,31)(H2,25,26,27,28,30)
InChIKeyNLZGSPCVSSKQGX-UHFFFAOYSA-N
XLogP4.29
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyanopropan-2-yl)phenyl]-4-fluoro-3-(7H-purin-6-ylamino)benzamide?
The IUPAC name of N-[3-(2-cyanopropan-2-yl)phenyl]-4-fluoro-3-(7H-purin-6-ylamino)benzamide (CID 137353589) is N-[3-(2-cyanopropan-2-yl)phenyl]-4-fluoro-3-(7H-purin-6-ylamino)benzamide.
What is the SMILES notation for N-[3-(2-cyanopropan-2-yl)phenyl]-4-fluoro-3-(7H-purin-6-ylamino)benzamide?
The canonical SMILES for N-[3-(2-cyanopropan-2-yl)phenyl]-4-fluoro-3-(7H-purin-6-ylamino)benzamide is CC(C)(C#N)c1cccc(NC(=O)c2ccc(F)c(Nc3ncnc4nc[nH]c34)c2)c1.
What is the InChIKey of N-[3-(2-cyanopropan-2-yl)phenyl]-4-fluoro-3-(7H-purin-6-ylamino)benzamide?
The InChIKey is NLZGSPCVSSKQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O/c1-22(2,10-24)14-4-3-5-15(9-14)29-21(31)13-6-7-16(23)17(8-13)30-20-18-19(26-11-25-18)27-12-28-20/h3-9,11-12H,1-2H3,(H,29,31)(H2,25,26,27,28,30).
What are the key properties of N-[3-(2-cyanopropan-2-yl)phenyl]-4-fluoro-3-(7H-purin-6-ylamino)benzamide?
N-[3-(2-cyanopropan-2-yl)phenyl]-4-fluoro-3-(7H-purin-6-ylamino)benzamide has a molecular weight of 415.43 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-cyanopropan-2-yl)phenyl]-4-fluoro-3-(7H-purin-6-ylamino)benzamide is sourced from PubChem (CID 137353589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).