[(3S)-3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone

C22H24FN9O2 — CID 121483654

IUPAC[(3S)-3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone
SMILESCCn1c(-c2cnc(OC)c(F)c2)nc2c(N[C@H]3CCN(C(=O)c4cncn4C)C3)ncnc21
InChIInChI=1S/C22H24FN9O2/c1-4-32-19(13-7-15(23)21(34-3)25-8-13)29-17-18(26-11-27-20(17)32)28-14-5-6-31(10-14)22(33)16-9-24-12-30(16)2/h7-9,11-12,14H,4-6,10H2,1-3H3,(H,26,27,28)/t14-/m0/s1
InChIKeyYMNLTIBLBKNRTP-AWEZNQCLSA-N
MW465.49 g/mol
LogP2.12
Rot. Bonds6

About [(3S)-3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone

[(3S)-3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone (PubChem CID 121483654) has the molecular formula C22H24FN9O2 and a molecular weight of 465.49 g/mol. Its IUPAC name is [(3S)-3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone
PubChem CID121483654
Molecular FormulaC22H24FN9O2
Molecular Weight465.49 g/mol
Exact Mass465.20
IUPAC Name[(3S)-3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone
SMILESCCn1c(-c2cnc(OC)c(F)c2)nc2c(N[C@H]3CCN(C(=O)c4cncn4C)C3)ncnc21
InChIInChI=1S/C22H24FN9O2/c1-4-32-19(13-7-15(23)21(34-3)25-8-13)29-17-18(26-11-27-20(17)32)28-14-5-6-31(10-14)22(33)16-9-24-12-30(16)2/h7-9,11-12,14H,4-6,10H2,1-3H3,(H,26,27,28)/t14-/m0/s1
InChIKeyYMNLTIBLBKNRTP-AWEZNQCLSA-N
XLogP2.12
TPSA115.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone?
The IUPAC name of [(3S)-3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone (CID 121483654) is [(3S)-3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone.
What is the SMILES notation for [(3S)-3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone?
The canonical SMILES for [(3S)-3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone is CCn1c(-c2cnc(OC)c(F)c2)nc2c(N[C@H]3CCN(C(=O)c4cncn4C)C3)ncnc21.
What is the InChIKey of [(3S)-3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone?
The InChIKey is YMNLTIBLBKNRTP-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24FN9O2/c1-4-32-19(13-7-15(23)21(34-3)25-8-13)29-17-18(26-11-27-20(17)32)28-14-5-6-31(10-14)22(33)16-9-24-12-30(16)2/h7-9,11-12,14H,4-6,10H2,1-3H3,(H,26,27,28)/t14-/m0/s1.
What are the key properties of [(3S)-3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone?
[(3S)-3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone has a molecular weight of 465.49 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone is sourced from PubChem (CID 121483654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).