2-N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine

C25H25N7OS — CID 10310845

IUPAC2-N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCC1CN(c2ccc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)cc2)CC(C)O1
InChIInChI=1S/C25H25N7OS/c1-15-13-32(14-16(2)33-15)20-6-3-18(4-7-20)28-25-29-22-9-10-34-23(22)24(30-25)27-19-5-8-21-17(11-19)12-26-31-21/h3-12,15-16H,13-14H2,1-2H3,(H,26,31)(H2,27,28,29,30)
InChIKeyXPTAXIJFLRVNCG-UHFFFAOYSA-N
MW471.59 g/mol
LogP5.67
Rot. Bonds5

About 2-N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine

2-N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 10310845) has the molecular formula C25H25N7OS and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID10310845
Molecular FormulaC25H25N7OS
Molecular Weight471.59 g/mol
Exact Mass471.18
IUPAC Name2-N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCC1CN(c2ccc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)cc2)CC(C)O1
InChIInChI=1S/C25H25N7OS/c1-15-13-32(14-16(2)33-15)20-6-3-18(4-7-20)28-25-29-22-9-10-34-23(22)24(30-25)27-19-5-8-21-17(11-19)12-26-31-21/h3-12,15-16H,13-14H2,1-2H3,(H,26,31)(H2,27,28,29,30)
InChIKeyXPTAXIJFLRVNCG-UHFFFAOYSA-N
XLogP5.67
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 10310845) is 2-N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is CC1CN(c2ccc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)cc2)CC(C)O1.
What is the InChIKey of 2-N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is XPTAXIJFLRVNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7OS/c1-15-13-32(14-16(2)33-15)20-6-3-18(4-7-20)28-25-29-22-9-10-34-23(22)24(30-25)27-19-5-8-21-17(11-19)12-26-31-21/h3-12,15-16H,13-14H2,1-2H3,(H,26,31)(H2,27,28,29,30).
What are the key properties of 2-N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
2-N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 471.59 g/mol, XLogP of 5.67, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 10310845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).