methyl 4-[6-[[6-(cyclopropylamino)-9-(oxan-2-yl)purin-2-yl]amino]quinolin-4-yl]benzoate

C30H29N7O3 — CID 122413563

IUPACmethyl 4-[6-[[6-(cyclopropylamino)-9-(oxan-2-yl)purin-2-yl]amino]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccnc3ccc(Nc4nc(NC5CC5)c5ncn(C6CCCCO6)c5n4)cc23)cc1
InChIInChI=1S/C30H29N7O3/c1-39-29(38)19-7-5-18(6-8-19)22-13-14-31-24-12-11-21(16-23(22)24)34-30-35-27(33-20-9-10-20)26-28(36-30)37(17-32-26)25-4-2-3-15-40-25/h5-8,11-14,16-17,20,25H,2-4,9-10,15H2,1H3,(H2,33,34,35,36)
InChIKeyRNWWYRSRWUWQAR-UHFFFAOYSA-N
MW535.61 g/mol
LogP5.85
Rot. Bonds7

About methyl 4-[6-[[6-(cyclopropylamino)-9-(oxan-2-yl)purin-2-yl]amino]quinolin-4-yl]benzoate

methyl 4-[6-[[6-(cyclopropylamino)-9-(oxan-2-yl)purin-2-yl]amino]quinolin-4-yl]benzoate (PubChem CID 122413563) has the molecular formula C30H29N7O3 and a molecular weight of 535.61 g/mol. Its IUPAC name is methyl 4-[6-[[6-(cyclopropylamino)-9-(oxan-2-yl)purin-2-yl]amino]quinolin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-[[6-(cyclopropylamino)-9-(oxan-2-yl)purin-2-yl]amino]quinolin-4-yl]benzoate
PubChem CID122413563
Molecular FormulaC30H29N7O3
Molecular Weight535.61 g/mol
Exact Mass535.23
IUPAC Namemethyl 4-[6-[[6-(cyclopropylamino)-9-(oxan-2-yl)purin-2-yl]amino]quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccnc3ccc(Nc4nc(NC5CC5)c5ncn(C6CCCCO6)c5n4)cc23)cc1
InChIInChI=1S/C30H29N7O3/c1-39-29(38)19-7-5-18(6-8-19)22-13-14-31-24-12-11-21(16-23(22)24)34-30-35-27(33-20-9-10-20)26-28(36-30)37(17-32-26)25-4-2-3-15-40-25/h5-8,11-14,16-17,20,25H,2-4,9-10,15H2,1H3,(H2,33,34,35,36)
InChIKeyRNWWYRSRWUWQAR-UHFFFAOYSA-N
XLogP5.85
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[6-[[6-(cyclopropylamino)-9-(oxan-2-yl)purin-2-yl]amino]quinolin-4-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[[6-(cyclopropylamino)-9-(oxan-2-yl)purin-2-yl]amino]quinolin-4-yl]benzoate?
The IUPAC name of methyl 4-[6-[[6-(cyclopropylamino)-9-(oxan-2-yl)purin-2-yl]amino]quinolin-4-yl]benzoate (CID 122413563) is methyl 4-[6-[[6-(cyclopropylamino)-9-(oxan-2-yl)purin-2-yl]amino]quinolin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[6-[[6-(cyclopropylamino)-9-(oxan-2-yl)purin-2-yl]amino]quinolin-4-yl]benzoate?
The canonical SMILES for methyl 4-[6-[[6-(cyclopropylamino)-9-(oxan-2-yl)purin-2-yl]amino]quinolin-4-yl]benzoate is COC(=O)c1ccc(-c2ccnc3ccc(Nc4nc(NC5CC5)c5ncn(C6CCCCO6)c5n4)cc23)cc1.
What is the InChIKey of methyl 4-[6-[[6-(cyclopropylamino)-9-(oxan-2-yl)purin-2-yl]amino]quinolin-4-yl]benzoate?
The InChIKey is RNWWYRSRWUWQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O3/c1-39-29(38)19-7-5-18(6-8-19)22-13-14-31-24-12-11-21(16-23(22)24)34-30-35-27(33-20-9-10-20)26-28(36-30)37(17-32-26)25-4-2-3-15-40-25/h5-8,11-14,16-17,20,25H,2-4,9-10,15H2,1H3,(H2,33,34,35,36).
What are the key properties of methyl 4-[6-[[6-(cyclopropylamino)-9-(oxan-2-yl)purin-2-yl]amino]quinolin-4-yl]benzoate?
methyl 4-[6-[[6-(cyclopropylamino)-9-(oxan-2-yl)purin-2-yl]amino]quinolin-4-yl]benzoate has a molecular weight of 535.61 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[[6-(cyclopropylamino)-9-(oxan-2-yl)purin-2-yl]amino]quinolin-4-yl]benzoate is sourced from PubChem (CID 122413563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).