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

C18H18N4O2S — CID 59647299

IUPAC1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(CO)cc3)c2c1N
InChIInChI=1S/C18H18N4O2S/c1-9(24)16-14(19)13-15(11-4-2-10(8-23)3-5-11)21-18(20-12-6-7-12)22-17(13)25-16/h2-5,12,23H,6-8,19H2,1H3,(H,20,21,22)
InChIKeyAHGGMRCNOZHCOD-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.21
Rot. Bonds5

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

1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone (PubChem CID 59647299) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone
PubChem CID59647299
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(CO)cc3)c2c1N
InChIInChI=1S/C18H18N4O2S/c1-9(24)16-14(19)13-15(11-4-2-10(8-23)3-5-11)21-18(20-12-6-7-12)22-17(13)25-16/h2-5,12,23H,6-8,19H2,1H3,(H,20,21,22)
InChIKeyAHGGMRCNOZHCOD-UHFFFAOYSA-N
XLogP3.21
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone (CID 59647299) is 1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone is CC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(CO)cc3)c2c1N.
What is the InChIKey of 1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is AHGGMRCNOZHCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-9(24)16-14(19)13-15(11-4-2-10(8-23)3-5-11)21-18(20-12-6-7-12)22-17(13)25-16/h2-5,12,23H,6-8,19H2,1H3,(H,20,21,22).
What are the key properties of 1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone?
1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 354.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-(cyclopropylamino)-4-[4-(hydroxymethyl)phenyl]thieno[2,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 59647299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).