1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-pyrrolidin-3-ylurea

C24H26N8O3 — CID 70687748

IUPAC1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-pyrrolidin-3-ylurea
SMILESCOc1ccc(-c2nc(Nc3cccc(NC(=O)NC4CCNC4)c3)nc3nc[nH]c23)cc1OC
InChIInChI=1S/C24H26N8O3/c1-34-18-7-6-14(10-19(18)35-2)20-21-22(27-13-26-21)32-23(31-20)28-15-4-3-5-16(11-15)29-24(33)30-17-8-9-25-12-17/h3-7,10-11,13,17,25H,8-9,12H2,1-2H3,(H2,29,30,33)(H2,26,27,28,31,32)
InChIKeyONFLWGTUTYRLIL-UHFFFAOYSA-N
MW474.53 g/mol
LogP3.26
Rot. Bonds7

About 1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-pyrrolidin-3-ylurea

1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-pyrrolidin-3-ylurea (PubChem CID 70687748) has the molecular formula C24H26N8O3 and a molecular weight of 474.53 g/mol. Its IUPAC name is 1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-pyrrolidin-3-ylurea.

Molecular Properties

Compound Name1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-pyrrolidin-3-ylurea
PubChem CID70687748
Molecular FormulaC24H26N8O3
Molecular Weight474.53 g/mol
Exact Mass474.21
IUPAC Name1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-pyrrolidin-3-ylurea
SMILESCOc1ccc(-c2nc(Nc3cccc(NC(=O)NC4CCNC4)c3)nc3nc[nH]c23)cc1OC
InChIInChI=1S/C24H26N8O3/c1-34-18-7-6-14(10-19(18)35-2)20-21-22(27-13-26-21)32-23(31-20)28-15-4-3-5-16(11-15)29-24(33)30-17-8-9-25-12-17/h3-7,10-11,13,17,25H,8-9,12H2,1-2H3,(H2,29,30,33)(H2,26,27,28,31,32)
InChIKeyONFLWGTUTYRLIL-UHFFFAOYSA-N
XLogP3.26
TPSA138.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-pyrrolidin-3-ylurea?
The IUPAC name of 1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-pyrrolidin-3-ylurea (CID 70687748) is 1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-pyrrolidin-3-ylurea.
What is the SMILES notation for 1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-pyrrolidin-3-ylurea?
The canonical SMILES for 1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-pyrrolidin-3-ylurea is COc1ccc(-c2nc(Nc3cccc(NC(=O)NC4CCNC4)c3)nc3nc[nH]c23)cc1OC.
What is the InChIKey of 1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-pyrrolidin-3-ylurea?
The InChIKey is ONFLWGTUTYRLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O3/c1-34-18-7-6-14(10-19(18)35-2)20-21-22(27-13-26-21)32-23(31-20)28-15-4-3-5-16(11-15)29-24(33)30-17-8-9-25-12-17/h3-7,10-11,13,17,25H,8-9,12H2,1-2H3,(H2,29,30,33)(H2,26,27,28,31,32).
What are the key properties of 1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-pyrrolidin-3-ylurea?
1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-pyrrolidin-3-ylurea has a molecular weight of 474.53 g/mol, XLogP of 3.26, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(3,4-dimethoxyphenyl)-7H-purin-2-yl]amino]phenyl]-3-pyrrolidin-3-ylurea is sourced from PubChem (CID 70687748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).