N-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-4-methoxyaniline

C25H24N6O2S — CID 67188858

IUPACN-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2cc3nc(N4CCOC(c5cccc6[nH]ncc56)C4)ncc3s2)cc1
InChIInChI=1S/C25H24N6O2S/c1-32-17-7-5-16(6-8-17)26-12-18-11-22-24(34-18)14-27-25(29-22)31-9-10-33-23(15-31)19-3-2-4-21-20(19)13-28-30-21/h2-8,11,13-14,23,26H,9-10,12,15H2,1H3,(H,28,30)
InChIKeyRUYKACPUTGTGNC-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.77
Rot. Bonds6

About N-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-4-methoxyaniline

N-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-4-methoxyaniline (PubChem CID 67188858) has the molecular formula C25H24N6O2S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-4-methoxyaniline
PubChem CID67188858
Molecular FormulaC25H24N6O2S
Molecular Weight472.57 g/mol
Exact Mass472.17
IUPAC NameN-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2cc3nc(N4CCOC(c5cccc6[nH]ncc56)C4)ncc3s2)cc1
InChIInChI=1S/C25H24N6O2S/c1-32-17-7-5-16(6-8-17)26-12-18-11-22-24(34-18)14-27-25(29-22)31-9-10-33-23(15-31)19-3-2-4-21-20(19)13-28-30-21/h2-8,11,13-14,23,26H,9-10,12,15H2,1H3,(H,28,30)
InChIKeyRUYKACPUTGTGNC-UHFFFAOYSA-N
XLogP4.77
TPSA88.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-4-methoxyaniline?
The IUPAC name of N-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-4-methoxyaniline (CID 67188858) is N-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-4-methoxyaniline.
What is the SMILES notation for N-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-4-methoxyaniline?
The canonical SMILES for N-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-4-methoxyaniline is COc1ccc(NCc2cc3nc(N4CCOC(c5cccc6[nH]ncc56)C4)ncc3s2)cc1.
What is the InChIKey of N-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-4-methoxyaniline?
The InChIKey is RUYKACPUTGTGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2S/c1-32-17-7-5-16(6-8-17)26-12-18-11-22-24(34-18)14-27-25(29-22)31-9-10-33-23(15-31)19-3-2-4-21-20(19)13-28-30-21/h2-8,11,13-14,23,26H,9-10,12,15H2,1H3,(H,28,30).
What are the key properties of N-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-4-methoxyaniline?
N-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-4-methoxyaniline has a molecular weight of 472.57 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-4-methoxyaniline is sourced from PubChem (CID 67188858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).