N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-[2-[(2S)-piperidin-2-yl]ethoxy]-9-propan-2-ylpurin-6-amine

C28H39FN8O4 — CID 166630552

IUPACN-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-[2-[(2S)-piperidin-2-yl]ethoxy]-9-propan-2-ylpurin-6-amine
SMILESCOCCOCCOc1cc2nc(CNc3nc(OCC[C@@H]4CCCCN4)nc4c3ncn4C(C)C)[nH]c2cc1F
InChIInChI=1S/C28H39FN8O4/c1-18(2)37-17-32-25-26(35-28(36-27(25)37)41-9-7-19-6-4-5-8-30-19)31-16-24-33-21-14-20(29)23(15-22(21)34-24)40-13-12-39-11-10-38-3/h14-15,17-19,30H,4-13,16H2,1-3H3,(H,33,34)(H,31,35,36)/t19-/m0/s1
InChIKeyGKZGFKSLDNZKLW-IBGZPJMESA-N
MW570.67 g/mol
LogP3.99
Rot. Bonds15

About N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-[2-[(2S)-piperidin-2-yl]ethoxy]-9-propan-2-ylpurin-6-amine

N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-[2-[(2S)-piperidin-2-yl]ethoxy]-9-propan-2-ylpurin-6-amine (PubChem CID 166630552) has the molecular formula C28H39FN8O4 and a molecular weight of 570.67 g/mol. Its IUPAC name is N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-[2-[(2S)-piperidin-2-yl]ethoxy]-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound NameN-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-[2-[(2S)-piperidin-2-yl]ethoxy]-9-propan-2-ylpurin-6-amine
PubChem CID166630552
Molecular FormulaC28H39FN8O4
Molecular Weight570.67 g/mol
Exact Mass570.31
IUPAC NameN-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-[2-[(2S)-piperidin-2-yl]ethoxy]-9-propan-2-ylpurin-6-amine
SMILESCOCCOCCOc1cc2nc(CNc3nc(OCC[C@@H]4CCCCN4)nc4c3ncn4C(C)C)[nH]c2cc1F
InChIInChI=1S/C28H39FN8O4/c1-18(2)37-17-32-25-26(35-28(36-27(25)37)41-9-7-19-6-4-5-8-30-19)31-16-24-33-21-14-20(29)23(15-22(21)34-24)40-13-12-39-11-10-38-3/h14-15,17-19,30H,4-13,16H2,1-3H3,(H,33,34)(H,31,35,36)/t19-/m0/s1
InChIKeyGKZGFKSLDNZKLW-IBGZPJMESA-N
XLogP3.99
TPSA133.26 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-[2-[(2S)-piperidin-2-yl]ethoxy]-9-propan-2-ylpurin-6-amine?
The IUPAC name of N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-[2-[(2S)-piperidin-2-yl]ethoxy]-9-propan-2-ylpurin-6-amine (CID 166630552) is N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-[2-[(2S)-piperidin-2-yl]ethoxy]-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-[2-[(2S)-piperidin-2-yl]ethoxy]-9-propan-2-ylpurin-6-amine?
The canonical SMILES for N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-[2-[(2S)-piperidin-2-yl]ethoxy]-9-propan-2-ylpurin-6-amine is COCCOCCOc1cc2nc(CNc3nc(OCC[C@@H]4CCCCN4)nc4c3ncn4C(C)C)[nH]c2cc1F.
What is the InChIKey of N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-[2-[(2S)-piperidin-2-yl]ethoxy]-9-propan-2-ylpurin-6-amine?
The InChIKey is GKZGFKSLDNZKLW-IBGZPJMESA-N. The full InChI is InChI=1S/C28H39FN8O4/c1-18(2)37-17-32-25-26(35-28(36-27(25)37)41-9-7-19-6-4-5-8-30-19)31-16-24-33-21-14-20(29)23(15-22(21)34-24)40-13-12-39-11-10-38-3/h14-15,17-19,30H,4-13,16H2,1-3H3,(H,33,34)(H,31,35,36)/t19-/m0/s1.
What are the key properties of N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-[2-[(2S)-piperidin-2-yl]ethoxy]-9-propan-2-ylpurin-6-amine?
N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-[2-[(2S)-piperidin-2-yl]ethoxy]-9-propan-2-ylpurin-6-amine has a molecular weight of 570.67 g/mol, XLogP of 3.99, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-2-[2-[(2S)-piperidin-2-yl]ethoxy]-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 166630552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).