2-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidin-3-yl]acetic acid

C24H25FN8O2 — CID 165436679

IUPAC2-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidin-3-yl]acetic acid
SMILESNc1ncnc2c1ncn2Cc1cc(-c2cccc(F)c2)ncc1N1CCC[C@@](N)(CC(=O)O)C1
InChIInChI=1S/C24H25FN8O2/c25-17-4-1-3-15(7-17)18-8-16(11-33-14-31-21-22(26)29-13-30-23(21)33)19(10-28-18)32-6-2-5-24(27,12-32)9-20(34)35/h1,3-4,7-8,10,13-14H,2,5-6,9,11-12,27H2,(H,34,35)(H2,26,29,30)/t24-/m1/s1
InChIKeyNODPKDWJJIWVKH-XMMPIXPASA-N
MW476.52 g/mol
LogP2.43
Rot. Bonds6

About 2-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidin-3-yl]acetic acid

2-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 165436679) has the molecular formula C24H25FN8O2 and a molecular weight of 476.52 g/mol. Its IUPAC name is 2-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID165436679
Molecular FormulaC24H25FN8O2
Molecular Weight476.52 g/mol
Exact Mass476.21
IUPAC Name2-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidin-3-yl]acetic acid
SMILESNc1ncnc2c1ncn2Cc1cc(-c2cccc(F)c2)ncc1N1CCC[C@@](N)(CC(=O)O)C1
InChIInChI=1S/C24H25FN8O2/c25-17-4-1-3-15(7-17)18-8-16(11-33-14-31-21-22(26)29-13-30-23(21)33)19(10-28-18)32-6-2-5-24(27,12-32)9-20(34)35/h1,3-4,7-8,10,13-14H,2,5-6,9,11-12,27H2,(H,34,35)(H2,26,29,30)/t24-/m1/s1
InChIKeyNODPKDWJJIWVKH-XMMPIXPASA-N
XLogP2.43
TPSA149.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidin-3-yl]acetic acid (CID 165436679) is 2-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidin-3-yl]acetic acid is Nc1ncnc2c1ncn2Cc1cc(-c2cccc(F)c2)ncc1N1CCC[C@@](N)(CC(=O)O)C1.
What is the InChIKey of 2-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is NODPKDWJJIWVKH-XMMPIXPASA-N. The full InChI is InChI=1S/C24H25FN8O2/c25-17-4-1-3-15(7-17)18-8-16(11-33-14-31-21-22(26)29-13-30-23(21)33)19(10-28-18)32-6-2-5-24(27,12-32)9-20(34)35/h1,3-4,7-8,10,13-14H,2,5-6,9,11-12,27H2,(H,34,35)(H2,26,29,30)/t24-/m1/s1.
What are the key properties of 2-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 476.52 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 165436679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).