4-[6-[[6-(cyclopropylamino)-7H-purin-2-yl]amino]quinolin-4-yl]-3-methylbenzoic acid

C25H21N7O2 — CID 121452004

IUPAC4-[6-[[6-(cyclopropylamino)-7H-purin-2-yl]amino]quinolin-4-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccnc2ccc(Nc3nc(NC4CC4)c4[nH]cnc4n3)cc12
InChIInChI=1S/C25H21N7O2/c1-13-10-14(24(33)34)2-6-17(13)18-8-9-26-20-7-5-16(11-19(18)20)30-25-31-22-21(27-12-28-22)23(32-25)29-15-3-4-15/h2,5-12,15H,3-4H2,1H3,(H,33,34)(H3,27,28,29,30,31,32)
InChIKeyLUHFTUWMTNIKMR-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.89
Rot. Bonds6

About 4-[6-[[6-(cyclopropylamino)-7H-purin-2-yl]amino]quinolin-4-yl]-3-methylbenzoic acid

4-[6-[[6-(cyclopropylamino)-7H-purin-2-yl]amino]quinolin-4-yl]-3-methylbenzoic acid (PubChem CID 121452004) has the molecular formula C25H21N7O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 4-[6-[[6-(cyclopropylamino)-7H-purin-2-yl]amino]quinolin-4-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[6-[[6-(cyclopropylamino)-7H-purin-2-yl]amino]quinolin-4-yl]-3-methylbenzoic acid
PubChem CID121452004
Molecular FormulaC25H21N7O2
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC Name4-[6-[[6-(cyclopropylamino)-7H-purin-2-yl]amino]quinolin-4-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1ccnc2ccc(Nc3nc(NC4CC4)c4[nH]cnc4n3)cc12
InChIInChI=1S/C25H21N7O2/c1-13-10-14(24(33)34)2-6-17(13)18-8-9-26-20-7-5-16(11-19(18)20)30-25-31-22-21(27-12-28-22)23(32-25)29-15-3-4-15/h2,5-12,15H,3-4H2,1H3,(H,33,34)(H3,27,28,29,30,31,32)
InChIKeyLUHFTUWMTNIKMR-UHFFFAOYSA-N
XLogP4.89
TPSA128.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[6-(cyclopropylamino)-7H-purin-2-yl]amino]quinolin-4-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[6-[[6-(cyclopropylamino)-7H-purin-2-yl]amino]quinolin-4-yl]-3-methylbenzoic acid (CID 121452004) is 4-[6-[[6-(cyclopropylamino)-7H-purin-2-yl]amino]quinolin-4-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[6-[[6-(cyclopropylamino)-7H-purin-2-yl]amino]quinolin-4-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[6-[[6-(cyclopropylamino)-7H-purin-2-yl]amino]quinolin-4-yl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1ccnc2ccc(Nc3nc(NC4CC4)c4[nH]cnc4n3)cc12.
What is the InChIKey of 4-[6-[[6-(cyclopropylamino)-7H-purin-2-yl]amino]quinolin-4-yl]-3-methylbenzoic acid?
The InChIKey is LUHFTUWMTNIKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O2/c1-13-10-14(24(33)34)2-6-17(13)18-8-9-26-20-7-5-16(11-19(18)20)30-25-31-22-21(27-12-28-22)23(32-25)29-15-3-4-15/h2,5-12,15H,3-4H2,1H3,(H,33,34)(H3,27,28,29,30,31,32).
What are the key properties of 4-[6-[[6-(cyclopropylamino)-7H-purin-2-yl]amino]quinolin-4-yl]-3-methylbenzoic acid?
4-[6-[[6-(cyclopropylamino)-7H-purin-2-yl]amino]quinolin-4-yl]-3-methylbenzoic acid has a molecular weight of 451.49 g/mol, XLogP of 4.89, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[6-(cyclopropylamino)-7H-purin-2-yl]amino]quinolin-4-yl]-3-methylbenzoic acid is sourced from PubChem (CID 121452004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).