methyl (3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidine-3-carboxylate

C24H25FN8O2 — CID 164850501

IUPACmethyl (3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@@]1(N)CCCN(c2cnc(-c3cccc(F)c3)cc2Cn2cnc3c(N)ncnc32)C1
InChIInChI=1S/C24H25FN8O2/c1-35-23(34)24(27)6-3-7-32(12-24)19-10-28-18(15-4-2-5-17(25)8-15)9-16(19)11-33-14-31-20-21(26)29-13-30-22(20)33/h2,4-5,8-10,13-14H,3,6-7,11-12,27H2,1H3,(H2,26,29,30)/t24-/m1/s1
InChIKeyHKASRBNRUOHOGB-XMMPIXPASA-N
MW476.52 g/mol
LogP2.13
Rot. Bonds5

About methyl (3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidine-3-carboxylate

methyl (3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidine-3-carboxylate (PubChem CID 164850501) has the molecular formula C24H25FN8O2 and a molecular weight of 476.52 g/mol. Its IUPAC name is methyl (3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidine-3-carboxylate
PubChem CID164850501
Molecular FormulaC24H25FN8O2
Molecular Weight476.52 g/mol
Exact Mass476.21
IUPAC Namemethyl (3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@@]1(N)CCCN(c2cnc(-c3cccc(F)c3)cc2Cn2cnc3c(N)ncnc32)C1
InChIInChI=1S/C24H25FN8O2/c1-35-23(34)24(27)6-3-7-32(12-24)19-10-28-18(15-4-2-5-17(25)8-15)9-16(19)11-33-14-31-20-21(26)29-13-30-22(20)33/h2,4-5,8-10,13-14H,3,6-7,11-12,27H2,1H3,(H2,26,29,30)/t24-/m1/s1
InChIKeyHKASRBNRUOHOGB-XMMPIXPASA-N
XLogP2.13
TPSA138.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidine-3-carboxylate (CID 164850501) is methyl (3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidine-3-carboxylate is COC(=O)[C@@]1(N)CCCN(c2cnc(-c3cccc(F)c3)cc2Cn2cnc3c(N)ncnc32)C1.
What is the InChIKey of methyl (3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidine-3-carboxylate?
The InChIKey is HKASRBNRUOHOGB-XMMPIXPASA-N. The full InChI is InChI=1S/C24H25FN8O2/c1-35-23(34)24(27)6-3-7-32(12-24)19-10-28-18(15-4-2-5-17(25)8-15)9-16(19)11-33-14-31-20-21(26)29-13-30-22(20)33/h2,4-5,8-10,13-14H,3,6-7,11-12,27H2,1H3,(H2,26,29,30)/t24-/m1/s1.
What are the key properties of methyl (3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidine-3-carboxylate?
methyl (3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidine-3-carboxylate has a molecular weight of 476.52 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(3-fluorophenyl)-3-pyridinyl]piperidine-3-carboxylate is sourced from PubChem (CID 164850501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).