ethane;N-[(3R)-1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide

C21H25FN6O2S — CID 142540327

IUPACethane;N-[(3R)-1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide
SMILESCC.CC(=O)N[C@@H]1CCN(C(=O)c2nc(NCc3cncc(F)c3)nc3ccsc23)C1
InChIInChI=1S/C19H19FN6O2S.C2H6/c1-11(27)23-14-2-4-26(10-14)18(28)16-17-15(3-5-29-17)24-19(25-16)22-8-12-6-13(20)9-21-7-12;1-2/h3,5-7,9,14H,2,4,8,10H2,1H3,(H,23,27)(H,22,24,25);1-2H3/t14-;/m1./s1
InChIKeyXVJXMLBTDVQYHS-PFEQFJNWSA-N
MW444.54 g/mol
LogP3.21
Rot. Bonds5

About ethane;N-[(3R)-1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide

ethane;N-[(3R)-1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide (PubChem CID 142540327) has the molecular formula C21H25FN6O2S and a molecular weight of 444.54 g/mol. Its IUPAC name is ethane;N-[(3R)-1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Nameethane;N-[(3R)-1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide
PubChem CID142540327
Molecular FormulaC21H25FN6O2S
Molecular Weight444.54 g/mol
Exact Mass444.17
IUPAC Nameethane;N-[(3R)-1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide
SMILESCC.CC(=O)N[C@@H]1CCN(C(=O)c2nc(NCc3cncc(F)c3)nc3ccsc23)C1
InChIInChI=1S/C19H19FN6O2S.C2H6/c1-11(27)23-14-2-4-26(10-14)18(28)16-17-15(3-5-29-17)24-19(25-16)22-8-12-6-13(20)9-21-7-12;1-2/h3,5-7,9,14H,2,4,8,10H2,1H3,(H,23,27)(H,22,24,25);1-2H3/t14-;/m1./s1
InChIKeyXVJXMLBTDVQYHS-PFEQFJNWSA-N
XLogP3.21
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(3R)-1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of ethane;N-[(3R)-1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide (CID 142540327) is ethane;N-[(3R)-1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for ethane;N-[(3R)-1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for ethane;N-[(3R)-1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide is CC.CC(=O)N[C@@H]1CCN(C(=O)c2nc(NCc3cncc(F)c3)nc3ccsc23)C1.
What is the InChIKey of ethane;N-[(3R)-1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide?
The InChIKey is XVJXMLBTDVQYHS-PFEQFJNWSA-N. The full InChI is InChI=1S/C19H19FN6O2S.C2H6/c1-11(27)23-14-2-4-26(10-14)18(28)16-17-15(3-5-29-17)24-19(25-16)22-8-12-6-13(20)9-21-7-12;1-2/h3,5-7,9,14H,2,4,8,10H2,1H3,(H,23,27)(H,22,24,25);1-2H3/t14-;/m1./s1.
What are the key properties of ethane;N-[(3R)-1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide?
ethane;N-[(3R)-1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide has a molecular weight of 444.54 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(3R)-1-[2-[(5-fluoro-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidine-4-carbonyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 142540327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).