N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide

C24H25N7O3 — CID 70691938

IUPACN-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(-c2nc(Nc3cccc(NC(=O)N4CCCC4)c3)nc3nc[nH]c23)cc1OC
InChIInChI=1S/C24H25N7O3/c1-33-18-9-8-15(12-19(18)34-2)20-21-22(26-14-25-21)30-23(29-20)27-16-6-5-7-17(13-16)28-24(32)31-10-3-4-11-31/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,28,32)(H2,25,26,27,29,30)
InChIKeyGWXOQRCTLWPCOU-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.41
Rot. Bonds6

About N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide

N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide (PubChem CID 70691938) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
PubChem CID70691938
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC NameN-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(-c2nc(Nc3cccc(NC(=O)N4CCCC4)c3)nc3nc[nH]c23)cc1OC
InChIInChI=1S/C24H25N7O3/c1-33-18-9-8-15(12-19(18)34-2)20-21-22(26-14-25-21)30-23(29-20)27-16-6-5-7-17(13-16)28-24(32)31-10-3-4-11-31/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,28,32)(H2,25,26,27,29,30)
InChIKeyGWXOQRCTLWPCOU-UHFFFAOYSA-N
XLogP4.41
TPSA117.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide (CID 70691938) is N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide is COc1ccc(-c2nc(Nc3cccc(NC(=O)N4CCCC4)c3)nc3nc[nH]c23)cc1OC.
What is the InChIKey of N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is GWXOQRCTLWPCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3/c1-33-18-9-8-15(12-19(18)34-2)20-21-22(26-14-25-21)30-23(29-20)27-16-6-5-7-17(13-16)28-24(32)31-10-3-4-11-31/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,28,32)(H2,25,26,27,29,30).
What are the key properties of N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 459.51 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 70691938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).