1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]butan-1-one

C27H22N6OS — CID 148924840

IUPAC1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]butan-1-one
SMILESCCCC(=O)c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4sccc4n3)cc2[nH]1
InChIInChI=1S/C27H22N6OS/c1-2-3-24(34)23-12-17-4-5-18(13-22(17)31-23)26-32-21-10-11-35-25(21)27(33-26)30-20-8-6-16(7-9-20)19-14-28-29-15-19/h4-15,31H,2-3H2,1H3,(H,28,29)(H,30,32,33)
InChIKeyPKUCOXZFCWZTPG-UHFFFAOYSA-N
MW478.58 g/mol
LogP6.96
Rot. Bonds7

About 1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]butan-1-one

1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]butan-1-one (PubChem CID 148924840) has the molecular formula C27H22N6OS and a molecular weight of 478.58 g/mol. Its IUPAC name is 1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]butan-1-one
PubChem CID148924840
Molecular FormulaC27H22N6OS
Molecular Weight478.58 g/mol
Exact Mass478.16
IUPAC Name1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]butan-1-one
SMILESCCCC(=O)c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4sccc4n3)cc2[nH]1
InChIInChI=1S/C27H22N6OS/c1-2-3-24(34)23-12-17-4-5-18(13-22(17)31-23)26-32-21-10-11-35-25(21)27(33-26)30-20-8-6-16(7-9-20)19-14-28-29-15-19/h4-15,31H,2-3H2,1H3,(H,28,29)(H,30,32,33)
InChIKeyPKUCOXZFCWZTPG-UHFFFAOYSA-N
XLogP6.96
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]butan-1-one?
The IUPAC name of 1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]butan-1-one (CID 148924840) is 1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]butan-1-one.
What is the SMILES notation for 1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]butan-1-one?
The canonical SMILES for 1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]butan-1-one is CCCC(=O)c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4sccc4n3)cc2[nH]1.
What is the InChIKey of 1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]butan-1-one?
The InChIKey is PKUCOXZFCWZTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6OS/c1-2-3-24(34)23-12-17-4-5-18(13-22(17)31-23)26-32-21-10-11-35-25(21)27(33-26)30-20-8-6-16(7-9-20)19-14-28-29-15-19/h4-15,31H,2-3H2,1H3,(H,28,29)(H,30,32,33).
What are the key properties of 1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]butan-1-one?
1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]butan-1-one has a molecular weight of 478.58 g/mol, XLogP of 6.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]butan-1-one is sourced from PubChem (CID 148924840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).