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

C24H25N5O3S — CID 59647137

IUPAC1-[5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(5-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1sc2nc(NC(C)(C)CO)nc(-c3cncc(OCc4ccccc4)c3)c2c1N
InChIInChI=1S/C24H25N5O3S/c1-14(31)21-19(25)18-20(27-23(28-22(18)33-21)29-24(2,3)13-30)16-9-17(11-26-10-16)32-12-15-7-5-4-6-8-15/h4-11,30H,12-13,25H2,1-3H3,(H,27,28,29)
InChIKeyQPTZYKBZRMKTCF-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.30
Rot. Bonds8

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

1-[5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(5-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone (PubChem CID 59647137) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is 1-[5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(5-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(5-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone
PubChem CID59647137
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Name1-[5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(5-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1sc2nc(NC(C)(C)CO)nc(-c3cncc(OCc4ccccc4)c3)c2c1N
InChIInChI=1S/C24H25N5O3S/c1-14(31)21-19(25)18-20(27-23(28-22(18)33-21)29-24(2,3)13-30)16-9-17(11-26-10-16)32-12-15-7-5-4-6-8-15/h4-11,30H,12-13,25H2,1-3H3,(H,27,28,29)
InChIKeyQPTZYKBZRMKTCF-UHFFFAOYSA-N
XLogP4.30
TPSA123.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(5-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(5-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone (CID 59647137) is 1-[5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(5-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(5-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(5-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone is CC(=O)c1sc2nc(NC(C)(C)CO)nc(-c3cncc(OCc4ccccc4)c3)c2c1N.
What is the InChIKey of 1-[5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(5-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is QPTZYKBZRMKTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-14(31)21-19(25)18-20(27-23(28-22(18)33-21)29-24(2,3)13-30)16-9-17(11-26-10-16)32-12-15-7-5-4-6-8-15/h4-11,30H,12-13,25H2,1-3H3,(H,27,28,29).
What are the key properties of 1-[5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(5-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone?
1-[5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(5-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 463.56 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(5-phenylmethoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 59647137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).