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

C30H37FN8O2 — CID 25025347

IUPACN-[2-(dimethylamino)ethyl]-4-[[9-(3-fluorophenyl)-2-[4-(2-hydroxyethyl)piperidin-1-yl]purin-6-yl]amino]-N-methylbenzamide
SMILESCN(C)CCN(C)C(=O)c1ccc(Nc2nc(N3CCC(CCO)CC3)nc3c2ncn3-c2cccc(F)c2)cc1
InChIInChI=1S/C30H37FN8O2/c1-36(2)16-17-37(3)29(41)22-7-9-24(10-8-22)33-27-26-28(39(20-32-26)25-6-4-5-23(31)19-25)35-30(34-27)38-14-11-21(12-15-38)13-18-40/h4-10,19-21,40H,11-18H2,1-3H3,(H,33,34,35)
InChIKeySGRPDWRMPRGOGU-UHFFFAOYSA-N
MW560.68 g/mol
LogP3.93
Rot. Bonds10

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

N-[2-(dimethylamino)ethyl]-4-[[9-(3-fluorophenyl)-2-[4-(2-hydroxyethyl)piperidin-1-yl]purin-6-yl]amino]-N-methylbenzamide (PubChem CID 25025347) 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]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[[9-(3-fluorophenyl)-2-[4-(2-hydroxyethyl)piperidin-1-yl]purin-6-yl]amino]-N-methylbenzamide
PubChem CID25025347
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]-N-methylbenzamide
SMILESCN(C)CCN(C)C(=O)c1ccc(Nc2nc(N3CCC(CCO)CC3)nc3c2ncn3-c2cccc(F)c2)cc1
InChIInChI=1S/C30H37FN8O2/c1-36(2)16-17-37(3)29(41)22-7-9-24(10-8-22)33-27-26-28(39(20-32-26)25-6-4-5-23(31)19-25)35-30(34-27)38-14-11-21(12-15-38)13-18-40/h4-10,19-21,40H,11-18H2,1-3H3,(H,33,34,35)
InChIKeySGRPDWRMPRGOGU-UHFFFAOYSA-N
XLogP3.93
TPSA102.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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]-N-methylbenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[9-(3-fluorophenyl)-2-[4-(2-hydroxyethyl)piperidin-1-yl]purin-6-yl]amino]-N-methylbenzamide (CID 25025347) is N-[2-(dimethylamino)ethyl]-4-[[9-(3-fluorophenyl)-2-[4-(2-hydroxyethyl)piperidin-1-yl]purin-6-yl]amino]-N-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]-N-methylbenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[[9-(3-fluorophenyl)-2-[4-(2-hydroxyethyl)piperidin-1-yl]purin-6-yl]amino]-N-methylbenzamide is CN(C)CCN(C)C(=O)c1ccc(Nc2nc(N3CCC(CCO)CC3)nc3c2ncn3-c2cccc(F)c2)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[[9-(3-fluorophenyl)-2-[4-(2-hydroxyethyl)piperidin-1-yl]purin-6-yl]amino]-N-methylbenzamide?
The InChIKey is SGRPDWRMPRGOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN8O2/c1-36(2)16-17-37(3)29(41)22-7-9-24(10-8-22)33-27-26-28(39(20-32-26)25-6-4-5-23(31)19-25)35-30(34-27)38-14-11-21(12-15-38)13-18-40/h4-10,19-21,40H,11-18H2,1-3H3,(H,33,34,35).
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]-N-methylbenzamide?
N-[2-(dimethylamino)ethyl]-4-[[9-(3-fluorophenyl)-2-[4-(2-hydroxyethyl)piperidin-1-yl]purin-6-yl]amino]-N-methylbenzamide has a molecular weight of 560.68 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 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]-N-methylbenzamide is sourced from PubChem (CID 25025347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).