2-[(2S)-1-[6-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol

C25H33N9O — CID 168994751

IUPAC2-[(2S)-1-[6-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol
SMILESCCn1cnc2c(NCc3ccc(-n4nc(C)cc4C)nc3)nc(N3CCCC[C@H]3CCO)nc21
InChIInChI=1S/C25H33N9O/c1-4-32-16-28-22-23(29-25(30-24(22)32)33-11-6-5-7-20(33)10-12-35)27-15-19-8-9-21(26-14-19)34-18(3)13-17(2)31-34/h8-9,13-14,16,20,35H,4-7,10-12,15H2,1-3H3,(H,27,29,30)/t20-/m0/s1
InChIKeyGNLAZAPFJRZHHU-FQEVSTJZSA-N
MW475.60 g/mol
LogP3.40
Rot. Bonds8

About 2-[(2S)-1-[6-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol

2-[(2S)-1-[6-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol (PubChem CID 168994751) has the molecular formula C25H33N9O and a molecular weight of 475.60 g/mol. Its IUPAC name is 2-[(2S)-1-[6-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-[6-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol
PubChem CID168994751
Molecular FormulaC25H33N9O
Molecular Weight475.60 g/mol
Exact Mass475.28
IUPAC Name2-[(2S)-1-[6-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol
SMILESCCn1cnc2c(NCc3ccc(-n4nc(C)cc4C)nc3)nc(N3CCCC[C@H]3CCO)nc21
InChIInChI=1S/C25H33N9O/c1-4-32-16-28-22-23(29-25(30-24(22)32)33-11-6-5-7-20(33)10-12-35)27-15-19-8-9-21(26-14-19)34-18(3)13-17(2)31-34/h8-9,13-14,16,20,35H,4-7,10-12,15H2,1-3H3,(H,27,29,30)/t20-/m0/s1
InChIKeyGNLAZAPFJRZHHU-FQEVSTJZSA-N
XLogP3.40
TPSA109.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[(2S)-1-[6-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol 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 2-[(2S)-1-[6-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-[6-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol (CID 168994751) is 2-[(2S)-1-[6-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-[6-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-[6-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol is CCn1cnc2c(NCc3ccc(-n4nc(C)cc4C)nc3)nc(N3CCCC[C@H]3CCO)nc21.
What is the InChIKey of 2-[(2S)-1-[6-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol?
The InChIKey is GNLAZAPFJRZHHU-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H33N9O/c1-4-32-16-28-22-23(29-25(30-24(22)32)33-11-6-5-7-20(33)10-12-35)27-15-19-8-9-21(26-14-19)34-18(3)13-17(2)31-34/h8-9,13-14,16,20,35H,4-7,10-12,15H2,1-3H3,(H,27,29,30)/t20-/m0/s1.
What are the key properties of 2-[(2S)-1-[6-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol?
2-[(2S)-1-[6-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol has a molecular weight of 475.60 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[6-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol is sourced from PubChem (CID 168994751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).