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

C18H21N5O3S — CID 59647140

IUPAC1-[5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(4-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCOc1ccnc(-c2nc(NC(C)(C)CO)nc3sc(C(C)=O)c(N)c23)c1
InChIInChI=1S/C18H21N5O3S/c1-9(25)15-13(19)12-14(11-7-10(26-4)5-6-20-11)21-17(22-16(12)27-15)23-18(2,3)8-24/h5-7,24H,8,19H2,1-4H3,(H,21,22,23)
InChIKeyHHWCMZXBMMTJED-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.73
Rot. Bonds6

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

1-[5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(4-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone (PubChem CID 59647140) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 1-[5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(4-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(4-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone
PubChem CID59647140
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name1-[5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(4-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone
SMILESCOc1ccnc(-c2nc(NC(C)(C)CO)nc3sc(C(C)=O)c(N)c23)c1
InChIInChI=1S/C18H21N5O3S/c1-9(25)15-13(19)12-14(11-7-10(26-4)5-6-20-11)21-17(22-16(12)27-15)23-18(2,3)8-24/h5-7,24H,8,19H2,1-4H3,(H,21,22,23)
InChIKeyHHWCMZXBMMTJED-UHFFFAOYSA-N
XLogP2.73
TPSA123.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.73
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-(4-methoxy-2-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-(4-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone (CID 59647140) is 1-[5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(4-methoxy-2-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-(4-methoxy-2-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-(4-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone is COc1ccnc(-c2nc(NC(C)(C)CO)nc3sc(C(C)=O)c(N)c23)c1.
What is the InChIKey of 1-[5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(4-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is HHWCMZXBMMTJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-9(25)15-13(19)12-14(11-7-10(26-4)5-6-20-11)21-17(22-16(12)27-15)23-18(2,3)8-24/h5-7,24H,8,19H2,1-4H3,(H,21,22,23).
What are the key properties of 1-[5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(4-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone?
1-[5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-(4-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 387.47 g/mol, XLogP of 2.73, 6 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-(4-methoxy-2-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 59647140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).