1-[(3R)-3-[[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C21H25N7O2S — CID 122470537

IUPAC1-[(3R)-3-[[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](Nc2nc(Nc3cnn(C4CCOCC4)c3)nc3ccsc23)C1
InChIInChI=1S/C21H25N7O2S/c1-2-18(29)27-7-3-14(12-27)23-20-19-17(6-10-31-19)25-21(26-20)24-15-11-22-28(13-15)16-4-8-30-9-5-16/h2,6,10-11,13-14,16H,1,3-5,7-9,12H2,(H2,23,24,25,26)/t14-/m1/s1
InChIKeyMUBBULFMBHJTQT-CQSZACIVSA-N
MW439.55 g/mol
LogP3.18
Rot. Bonds6

About 1-[(3R)-3-[[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 122470537) has the molecular formula C21H25N7O2S and a molecular weight of 439.55 g/mol. Its IUPAC name is 1-[(3R)-3-[[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID122470537
Molecular FormulaC21H25N7O2S
Molecular Weight439.55 g/mol
Exact Mass439.18
IUPAC Name1-[(3R)-3-[[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](Nc2nc(Nc3cnn(C4CCOCC4)c3)nc3ccsc23)C1
InChIInChI=1S/C21H25N7O2S/c1-2-18(29)27-7-3-14(12-27)23-20-19-17(6-10-31-19)25-21(26-20)24-15-11-22-28(13-15)16-4-8-30-9-5-16/h2,6,10-11,13-14,16H,1,3-5,7-9,12H2,(H2,23,24,25,26)/t14-/m1/s1
InChIKeyMUBBULFMBHJTQT-CQSZACIVSA-N
XLogP3.18
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 122470537) is 1-[(3R)-3-[[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](Nc2nc(Nc3cnn(C4CCOCC4)c3)nc3ccsc23)C1.
What is the InChIKey of 1-[(3R)-3-[[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is MUBBULFMBHJTQT-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25N7O2S/c1-2-18(29)27-7-3-14(12-27)23-20-19-17(6-10-31-19)25-21(26-20)24-15-11-22-28(13-15)16-4-8-30-9-5-16/h2,6,10-11,13-14,16H,1,3-5,7-9,12H2,(H2,23,24,25,26)/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-[[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 439.55 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122470537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).