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

C28H23N7O2S — CID 137387578

IUPACmorpholin-4-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone
SMILESO=C(c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4sccc4n3)cc2[nH]1)N1CCOCC1
InChIInChI=1S/C28H23N7O2S/c36-28(35-8-10-37-11-9-35)24-13-18-1-2-19(14-23(18)32-24)26-33-22-7-12-38-25(22)27(34-26)31-21-5-3-17(4-6-21)20-15-29-30-16-20/h1-7,12-16,32H,8-11H2,(H,29,30)(H,31,33,34)
InChIKeyRVXGWGIDQOSELO-UHFFFAOYSA-N
MW521.61 g/mol
LogP5.45
Rot. Bonds5

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

morpholin-4-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone (PubChem CID 137387578) has the molecular formula C28H23N7O2S and a molecular weight of 521.61 g/mol. Its IUPAC name is morpholin-4-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone
PubChem CID137387578
Molecular FormulaC28H23N7O2S
Molecular Weight521.61 g/mol
Exact Mass521.16
IUPAC Namemorpholin-4-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone
SMILESO=C(c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4sccc4n3)cc2[nH]1)N1CCOCC1
InChIInChI=1S/C28H23N7O2S/c36-28(35-8-10-37-11-9-35)24-13-18-1-2-19(14-23(18)32-24)26-33-22-7-12-38-25(22)27(34-26)31-21-5-3-17(4-6-21)20-15-29-30-16-20/h1-7,12-16,32H,8-11H2,(H,29,30)(H,31,33,34)
InChIKeyRVXGWGIDQOSELO-UHFFFAOYSA-N
XLogP5.45
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The IUPAC name of morpholin-4-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone (CID 137387578) is morpholin-4-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone.
What is the SMILES notation for morpholin-4-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The canonical SMILES for morpholin-4-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone is O=C(c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4sccc4n3)cc2[nH]1)N1CCOCC1.
What is the InChIKey of morpholin-4-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
The InChIKey is RVXGWGIDQOSELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O2S/c36-28(35-8-10-37-11-9-35)24-13-18-1-2-19(14-23(18)32-24)26-33-22-7-12-38-25(22)27(34-26)31-21-5-3-17(4-6-21)20-15-29-30-16-20/h1-7,12-16,32H,8-11H2,(H,29,30)(H,31,33,34).
What are the key properties of morpholin-4-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone?
morpholin-4-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone has a molecular weight of 521.61 g/mol, XLogP of 5.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indol-2-yl]methanone is sourced from PubChem (CID 137387578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).