[(3R)-3-fluoropyrrolidin-1-yl]-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone

C18H18FN5OS — CID 142540473

IUPAC[(3R)-3-fluoropyrrolidin-1-yl]-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone
SMILESC[C@H](Nc1nc(C(=O)N2CC[C@@H](F)C2)c2sccc2n1)c1ccccn1
InChIInChI=1S/C18H18FN5OS/c1-11(13-4-2-3-7-20-13)21-18-22-14-6-9-26-16(14)15(23-18)17(25)24-8-5-12(19)10-24/h2-4,6-7,9,11-12H,5,8,10H2,1H3,(H,21,22,23)/t11-,12+/m0/s1
InChIKeyZNPAHFIZSYKAGX-NWDGAFQWSA-N
MW371.44 g/mol
LogP3.44
Rot. Bonds4

About [(3R)-3-fluoropyrrolidin-1-yl]-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone

[(3R)-3-fluoropyrrolidin-1-yl]-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone (PubChem CID 142540473) has the molecular formula C18H18FN5OS and a molecular weight of 371.44 g/mol. Its IUPAC name is [(3R)-3-fluoropyrrolidin-1-yl]-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-fluoropyrrolidin-1-yl]-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone
PubChem CID142540473
Molecular FormulaC18H18FN5OS
Molecular Weight371.44 g/mol
Exact Mass371.12
IUPAC Name[(3R)-3-fluoropyrrolidin-1-yl]-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone
SMILESC[C@H](Nc1nc(C(=O)N2CC[C@@H](F)C2)c2sccc2n1)c1ccccn1
InChIInChI=1S/C18H18FN5OS/c1-11(13-4-2-3-7-20-13)21-18-22-14-6-9-26-16(14)15(23-18)17(25)24-8-5-12(19)10-24/h2-4,6-7,9,11-12H,5,8,10H2,1H3,(H,21,22,23)/t11-,12+/m0/s1
InChIKeyZNPAHFIZSYKAGX-NWDGAFQWSA-N
XLogP3.44
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-fluoropyrrolidin-1-yl]-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone?
The IUPAC name of [(3R)-3-fluoropyrrolidin-1-yl]-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone (CID 142540473) is [(3R)-3-fluoropyrrolidin-1-yl]-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone.
What is the SMILES notation for [(3R)-3-fluoropyrrolidin-1-yl]-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone?
The canonical SMILES for [(3R)-3-fluoropyrrolidin-1-yl]-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone is C[C@H](Nc1nc(C(=O)N2CC[C@@H](F)C2)c2sccc2n1)c1ccccn1.
What is the InChIKey of [(3R)-3-fluoropyrrolidin-1-yl]-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone?
The InChIKey is ZNPAHFIZSYKAGX-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H18FN5OS/c1-11(13-4-2-3-7-20-13)21-18-22-14-6-9-26-16(14)15(23-18)17(25)24-8-5-12(19)10-24/h2-4,6-7,9,11-12H,5,8,10H2,1H3,(H,21,22,23)/t11-,12+/m0/s1.
What are the key properties of [(3R)-3-fluoropyrrolidin-1-yl]-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone?
[(3R)-3-fluoropyrrolidin-1-yl]-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone has a molecular weight of 371.44 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-fluoropyrrolidin-1-yl]-[2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone is sourced from PubChem (CID 142540473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).