N-[2-(dimethylamino)ethyl]-4-[[9-(3-fluorophenyl)-2-[4-(2-hydroxyethyl)piperidin-1-yl]purin-6-yl]amino]-2-methylbenzamide

C30H37FN8O2 — CID 142782609

IUPACN-[2-(dimethylamino)ethyl]-4-[[9-(3-fluorophenyl)-2-[4-(2-hydroxyethyl)piperidin-1-yl]purin-6-yl]amino]-2-methylbenzamide
SMILESCc1cc(Nc2nc(N3CCC(CCO)CC3)nc3c2ncn3-c2cccc(F)c2)ccc1C(=O)NCCN(C)C
InChIInChI=1S/C30H37FN8O2/c1-20-17-23(7-8-25(20)29(41)32-12-15-37(2)3)34-27-26-28(39(19-33-26)24-6-4-5-22(31)18-24)36-30(35-27)38-13-9-21(10-14-38)11-16-40/h4-8,17-19,21,40H,9-16H2,1-3H3,(H,32,41)(H,34,35,36)
InChIKeyAGVKQFUEJKSCJU-UHFFFAOYSA-N
MW560.68 g/mol
LogP3.90
Rot. Bonds10

About N-[2-(dimethylamino)ethyl]-4-[[9-(3-fluorophenyl)-2-[4-(2-hydroxyethyl)piperidin-1-yl]purin-6-yl]amino]-2-methylbenzamide

N-[2-(dimethylamino)ethyl]-4-[[9-(3-fluorophenyl)-2-[4-(2-hydroxyethyl)piperidin-1-yl]purin-6-yl]amino]-2-methylbenzamide (PubChem CID 142782609) has the molecular formula C30H37FN8O2 and a molecular weight of 560.68 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[[9-(3-fluorophenyl)-2-[4-(2-hydroxyethyl)piperidin-1-yl]purin-6-yl]amino]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[[9-(3-fluorophenyl)-2-[4-(2-hydroxyethyl)piperidin-1-yl]purin-6-yl]amino]-2-methylbenzamide
PubChem CID142782609
Molecular FormulaC30H37FN8O2
Molecular Weight560.68 g/mol
Exact Mass560.30
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[[9-(3-fluorophenyl)-2-[4-(2-hydroxyethyl)piperidin-1-yl]purin-6-yl]amino]-2-methylbenzamide
SMILESCc1cc(Nc2nc(N3CCC(CCO)CC3)nc3c2ncn3-c2cccc(F)c2)ccc1C(=O)NCCN(C)C
InChIInChI=1S/C30H37FN8O2/c1-20-17-23(7-8-25(20)29(41)32-12-15-37(2)3)34-27-26-28(39(19-33-26)24-6-4-5-22(31)18-24)36-30(35-27)38-13-9-21(10-14-38)11-16-40/h4-8,17-19,21,40H,9-16H2,1-3H3,(H,32,41)(H,34,35,36)
InChIKeyAGVKQFUEJKSCJU-UHFFFAOYSA-N
XLogP3.90
TPSA111.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[2-(dimethylamino)ethyl]-4-[[9-(3-fluorophenyl)-2-[4-(2-hydroxyethyl)piperidin-1-yl]purin-6-yl]amino]-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[9-(3-fluorophenyl)-2-[4-(2-hydroxyethyl)piperidin-1-yl]purin-6-yl]amino]-2-methylbenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[9-(3-fluorophenyl)-2-[4-(2-hydroxyethyl)piperidin-1-yl]purin-6-yl]amino]-2-methylbenzamide (CID 142782609) is N-[2-(dimethylamino)ethyl]-4-[[9-(3-fluorophenyl)-2-[4-(2-hydroxyethyl)piperidin-1-yl]purin-6-yl]amino]-2-methylbenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[[9-(3-fluorophenyl)-2-[4-(2-hydroxyethyl)piperidin-1-yl]purin-6-yl]amino]-2-methylbenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[[9-(3-fluorophenyl)-2-[4-(2-hydroxyethyl)piperidin-1-yl]purin-6-yl]amino]-2-methylbenzamide is Cc1cc(Nc2nc(N3CCC(CCO)CC3)nc3c2ncn3-c2cccc(F)c2)ccc1C(=O)NCCN(C)C.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[[9-(3-fluorophenyl)-2-[4-(2-hydroxyethyl)piperidin-1-yl]purin-6-yl]amino]-2-methylbenzamide?
The InChIKey is AGVKQFUEJKSCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN8O2/c1-20-17-23(7-8-25(20)29(41)32-12-15-37(2)3)34-27-26-28(39(19-33-26)24-6-4-5-22(31)18-24)36-30(35-27)38-13-9-21(10-14-38)11-16-40/h4-8,17-19,21,40H,9-16H2,1-3H3,(H,32,41)(H,34,35,36).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[[9-(3-fluorophenyl)-2-[4-(2-hydroxyethyl)piperidin-1-yl]purin-6-yl]amino]-2-methylbenzamide?
N-[2-(dimethylamino)ethyl]-4-[[9-(3-fluorophenyl)-2-[4-(2-hydroxyethyl)piperidin-1-yl]purin-6-yl]amino]-2-methylbenzamide has a molecular weight of 560.68 g/mol, XLogP of 3.90, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[[9-(3-fluorophenyl)-2-[4-(2-hydroxyethyl)piperidin-1-yl]purin-6-yl]amino]-2-methylbenzamide is sourced from PubChem (CID 142782609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).