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

C28H29N7O2S — CID 67189354

IUPACN-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-4-morpholin-4-ylaniline
SMILESc1cc(C2CN(c3ncc4sc(CNc5ccc(N6CCOCC6)cc5)cc4n3)CCO2)c2cn[nH]c2c1
InChIInChI=1S/C28H29N7O2S/c1-2-22(23-16-31-33-24(23)3-1)26-18-35(10-13-37-26)28-30-17-27-25(32-28)14-21(38-27)15-29-19-4-6-20(7-5-19)34-8-11-36-12-9-34/h1-7,14,16-17,26,29H,8-13,15,18H2,(H,31,33)
InChIKeyHGGMHXDLBRMEHY-UHFFFAOYSA-N
MW527.65 g/mol
LogP4.59
Rot. Bonds6

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

N-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-4-morpholin-4-ylaniline (PubChem CID 67189354) has the molecular formula C28H29N7O2S and a molecular weight of 527.65 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-morpholin-4-ylaniline.

Molecular Properties

Compound NameN-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-4-morpholin-4-ylaniline
PubChem CID67189354
Molecular FormulaC28H29N7O2S
Molecular Weight527.65 g/mol
Exact Mass527.21
IUPAC NameN-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-4-morpholin-4-ylaniline
SMILESc1cc(C2CN(c3ncc4sc(CNc5ccc(N6CCOCC6)cc5)cc4n3)CCO2)c2cn[nH]c2c1
InChIInChI=1S/C28H29N7O2S/c1-2-22(23-16-31-33-24(23)3-1)26-18-35(10-13-37-26)28-30-17-27-25(32-28)14-21(38-27)15-29-19-4-6-20(7-5-19)34-8-11-36-12-9-34/h1-7,14,16-17,26,29H,8-13,15,18H2,(H,31,33)
InChIKeyHGGMHXDLBRMEHY-UHFFFAOYSA-N
XLogP4.59
TPSA91.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 N-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-4-morpholin-4-ylaniline?
The IUPAC name of N-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-4-morpholin-4-ylaniline (CID 67189354) is N-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-4-morpholin-4-ylaniline.
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-morpholin-4-ylaniline?
The canonical SMILES for N-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-4-morpholin-4-ylaniline is c1cc(C2CN(c3ncc4sc(CNc5ccc(N6CCOCC6)cc5)cc4n3)CCO2)c2cn[nH]c2c1.
What is the InChIKey of N-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-4-morpholin-4-ylaniline?
The InChIKey is HGGMHXDLBRMEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2S/c1-2-22(23-16-31-33-24(23)3-1)26-18-35(10-13-37-26)28-30-17-27-25(32-28)14-21(38-27)15-29-19-4-6-20(7-5-19)34-8-11-36-12-9-34/h1-7,14,16-17,26,29H,8-13,15,18H2,(H,31,33).
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-morpholin-4-ylaniline?
N-[[2-[2-(1H-indazol-4-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]methyl]-4-morpholin-4-ylaniline has a molecular weight of 527.65 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-morpholin-4-ylaniline is sourced from PubChem (CID 67189354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).