1-[(3S)-3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one

C19H22FN7O2 — CID 164618163

IUPAC1-[(3S)-3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnc(OC)c(F)c2)n3C)C1
InChIInChI=1S/C19H22FN7O2/c1-4-14(28)27-6-5-12(9-27)24-16-15-18(23-10-22-16)26(2)17(25-15)11-7-13(20)19(29-3)21-8-11/h7-8,10,12H,4-6,9H2,1-3H3,(H,22,23,24)/t12-/m0/s1
InChIKeyWWRQGEFWPVTBSK-LBPRGKRZSA-N
MW399.43 g/mol
LogP2.00
Rot. Bonds5

About 1-[(3S)-3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 164618163) has the molecular formula C19H22FN7O2 and a molecular weight of 399.43 g/mol. Its IUPAC name is 1-[(3S)-3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
PubChem CID164618163
Molecular FormulaC19H22FN7O2
Molecular Weight399.43 g/mol
Exact Mass399.18
IUPAC Name1-[(3S)-3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnc(OC)c(F)c2)n3C)C1
InChIInChI=1S/C19H22FN7O2/c1-4-14(28)27-6-5-12(9-27)24-16-15-18(23-10-22-16)26(2)17(25-15)11-7-13(20)19(29-3)21-8-11/h7-8,10,12H,4-6,9H2,1-3H3,(H,22,23,24)/t12-/m0/s1
InChIKeyWWRQGEFWPVTBSK-LBPRGKRZSA-N
XLogP2.00
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (CID 164618163) is 1-[(3S)-3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnc(OC)c(F)c2)n3C)C1.
What is the InChIKey of 1-[(3S)-3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is WWRQGEFWPVTBSK-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22FN7O2/c1-4-14(28)27-6-5-12(9-27)24-16-15-18(23-10-22-16)26(2)17(25-15)11-7-13(20)19(29-3)21-8-11/h7-8,10,12H,4-6,9H2,1-3H3,(H,22,23,24)/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 399.43 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[8-(5-fluoro-6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 164618163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).