2-[3-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide

C24H22N6O2S — CID 138592796

IUPAC2-[3-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1
InChIInChI=1S/C24H22N6O2S/c1-14(2)26-21(31)13-32-18-5-3-4-15(11-18)23-28-20-8-9-33-22(20)24(29-23)27-17-6-7-19-16(10-17)12-25-30-19/h3-12,14H,13H2,1-2H3,(H,25,30)(H,26,31)(H,27,28,29)
InChIKeyXPCGNVZHXRVFES-UHFFFAOYSA-N
MW458.55 g/mol
LogP4.88
Rot. Bonds7

About 2-[3-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide

2-[3-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide (PubChem CID 138592796) has the molecular formula C24H22N6O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is 2-[3-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
PubChem CID138592796
Molecular FormulaC24H22N6O2S
Molecular Weight458.55 g/mol
Exact Mass458.15
IUPAC Name2-[3-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1
InChIInChI=1S/C24H22N6O2S/c1-14(2)26-21(31)13-32-18-5-3-4-15(11-18)23-28-20-8-9-33-22(20)24(29-23)27-17-6-7-19-16(10-17)12-25-30-19/h3-12,14H,13H2,1-2H3,(H,25,30)(H,26,31)(H,27,28,29)
InChIKeyXPCGNVZHXRVFES-UHFFFAOYSA-N
XLogP4.88
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide (CID 138592796) is 2-[3-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide is CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1.
What is the InChIKey of 2-[3-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The InChIKey is XPCGNVZHXRVFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S/c1-14(2)26-21(31)13-32-18-5-3-4-15(11-18)23-28-20-8-9-33-22(20)24(29-23)27-17-6-7-19-16(10-17)12-25-30-19/h3-12,14H,13H2,1-2H3,(H,25,30)(H,26,31)(H,27,28,29).
What are the key properties of 2-[3-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?
2-[3-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide has a molecular weight of 458.55 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1H-indazol-5-ylamino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 138592796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).