4-[6-[[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine

C26H29N9OS — CID 11526398

IUPAC4-[6-[[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESc1cc(-c2nc(N3CCOCC3)c3sc(CN4CCN(Cc5ncc[nH]5)CC4)cc3n2)c2cn[nH]c2c1
InChIInChI=1S/C26H29N9OS/c1-2-19(20-15-29-32-21(20)3-1)25-30-22-14-18(37-24(22)26(31-25)35-10-12-36-13-11-35)16-33-6-8-34(9-7-33)17-23-27-4-5-28-23/h1-5,14-15H,6-13,16-17H2,(H,27,28)(H,29,32)
InChIKeyHTHIFPHCNSSRSB-UHFFFAOYSA-N
MW515.65 g/mol
LogP3.11
Rot. Bonds6

About 4-[6-[[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine

4-[6-[[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine (PubChem CID 11526398) has the molecular formula C26H29N9OS and a molecular weight of 515.65 g/mol. Its IUPAC name is 4-[6-[[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[6-[[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
PubChem CID11526398
Molecular FormulaC26H29N9OS
Molecular Weight515.65 g/mol
Exact Mass515.22
IUPAC Name4-[6-[[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESc1cc(-c2nc(N3CCOCC3)c3sc(CN4CCN(Cc5ncc[nH]5)CC4)cc3n2)c2cn[nH]c2c1
InChIInChI=1S/C26H29N9OS/c1-2-19(20-15-29-32-21(20)3-1)25-30-22-14-18(37-24(22)26(31-25)35-10-12-36-13-11-35)16-33-6-8-34(9-7-33)17-23-27-4-5-28-23/h1-5,14-15H,6-13,16-17H2,(H,27,28)(H,29,32)
InChIKeyHTHIFPHCNSSRSB-UHFFFAOYSA-N
XLogP3.11
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[6-[[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine (CID 11526398) is 4-[6-[[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[6-[[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[6-[[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine is c1cc(-c2nc(N3CCOCC3)c3sc(CN4CCN(Cc5ncc[nH]5)CC4)cc3n2)c2cn[nH]c2c1.
What is the InChIKey of 4-[6-[[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine?
The InChIKey is HTHIFPHCNSSRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9OS/c1-2-19(20-15-29-32-21(20)3-1)25-30-22-14-18(37-24(22)26(31-25)35-10-12-36-13-11-35)16-33-6-8-34(9-7-33)17-23-27-4-5-28-23/h1-5,14-15H,6-13,16-17H2,(H,27,28)(H,29,32).
What are the key properties of 4-[6-[[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine?
4-[6-[[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine has a molecular weight of 515.65 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]methyl]-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 11526398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).