1-[5-amino-2-(cyclopropylamino)-4-(6-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone

C23H21N5O2S — CID 59647310

IUPAC1-[5-amino-2-(cyclopropylamino)-4-(6-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(OCc4ccccc4)nc3)c2c1N
InChIInChI=1S/C23H21N5O2S/c1-13(29)21-19(24)18-20(27-23(26-16-8-9-16)28-22(18)31-21)15-7-10-17(25-11-15)30-12-14-5-3-2-4-6-14/h2-7,10-11,16H,8-9,12,24H2,1H3,(H,26,27,28)
InChIKeyYVPVRSFQZRTXAA-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.69
Rot. Bonds7

About 1-[5-amino-2-(cyclopropylamino)-4-(6-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone

1-[5-amino-2-(cyclopropylamino)-4-(6-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone (PubChem CID 59647310) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 1-[5-amino-2-(cyclopropylamino)-4-(6-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[5-amino-2-(cyclopropylamino)-4-(6-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone
PubChem CID59647310
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name1-[5-amino-2-(cyclopropylamino)-4-(6-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(OCc4ccccc4)nc3)c2c1N
InChIInChI=1S/C23H21N5O2S/c1-13(29)21-19(24)18-20(27-23(26-16-8-9-16)28-22(18)31-21)15-7-10-17(25-11-15)30-12-14-5-3-2-4-6-14/h2-7,10-11,16H,8-9,12,24H2,1H3,(H,26,27,28)
InChIKeyYVPVRSFQZRTXAA-UHFFFAOYSA-N
XLogP4.69
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(cyclopropylamino)-4-(6-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[5-amino-2-(cyclopropylamino)-4-(6-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone (CID 59647310) is 1-[5-amino-2-(cyclopropylamino)-4-(6-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[5-amino-2-(cyclopropylamino)-4-(6-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[5-amino-2-(cyclopropylamino)-4-(6-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone is CC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(OCc4ccccc4)nc3)c2c1N.
What is the InChIKey of 1-[5-amino-2-(cyclopropylamino)-4-(6-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is YVPVRSFQZRTXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-13(29)21-19(24)18-20(27-23(26-16-8-9-16)28-22(18)31-21)15-7-10-17(25-11-15)30-12-14-5-3-2-4-6-14/h2-7,10-11,16H,8-9,12,24H2,1H3,(H,26,27,28).
What are the key properties of 1-[5-amino-2-(cyclopropylamino)-4-(6-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone?
1-[5-amino-2-(cyclopropylamino)-4-(6-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 431.52 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-(cyclopropylamino)-4-(6-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 59647310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).