N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxamide

C23H25FN8OS — CID 19785344

IUPACN-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxamide
SMILESO=C(NCCN1CCC(Nc2nc3cncnc3n2Cc2ccc(F)cc2)CC1)c1nccs1
InChIInChI=1S/C23H25FN8OS/c24-17-3-1-16(2-4-17)14-32-20-19(13-25-15-28-20)30-23(32)29-18-5-9-31(10-6-18)11-7-26-21(33)22-27-8-12-34-22/h1-4,8,12-13,15,18H,5-7,9-11,14H2,(H,26,33)(H,29,30)
InChIKeyWAUQTTFXLNNXRZ-UHFFFAOYSA-N
MW480.57 g/mol
LogP2.78
Rot. Bonds8

About N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxamide

N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxamide (PubChem CID 19785344) has the molecular formula C23H25FN8OS and a molecular weight of 480.57 g/mol. Its IUPAC name is N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxamide
PubChem CID19785344
Molecular FormulaC23H25FN8OS
Molecular Weight480.57 g/mol
Exact Mass480.19
IUPAC NameN-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxamide
SMILESO=C(NCCN1CCC(Nc2nc3cncnc3n2Cc2ccc(F)cc2)CC1)c1nccs1
InChIInChI=1S/C23H25FN8OS/c24-17-3-1-16(2-4-17)14-32-20-19(13-25-15-28-20)30-23(32)29-18-5-9-31(10-6-18)11-7-26-21(33)22-27-8-12-34-22/h1-4,8,12-13,15,18H,5-7,9-11,14H2,(H,26,33)(H,29,30)
InChIKeyWAUQTTFXLNNXRZ-UHFFFAOYSA-N
XLogP2.78
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxamide (CID 19785344) is N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxamide is O=C(NCCN1CCC(Nc2nc3cncnc3n2Cc2ccc(F)cc2)CC1)c1nccs1.
What is the InChIKey of N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxamide?
The InChIKey is WAUQTTFXLNNXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8OS/c24-17-3-1-16(2-4-17)14-32-20-19(13-25-15-28-20)30-23(32)29-18-5-9-31(10-6-18)11-7-26-21(33)22-27-8-12-34-22/h1-4,8,12-13,15,18H,5-7,9-11,14H2,(H,26,33)(H,29,30).
What are the key properties of N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxamide?
N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxamide has a molecular weight of 480.57 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[9-[(4-fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 19785344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).