4-[2-[azetidin-2-yl(piperidin-1-yl)methyl]-5-(1H-indol-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine

C26H31N7OS — CID 66937963

IUPAC4-[2-[azetidin-2-yl(piperidin-1-yl)methyl]-5-(1H-indol-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine
SMILESc1cc(-c2nc(N3CCOCC3)c3sc(C(C4CCN4)N4CCCCC4)nc3n2)c2cc[nH]c2c1
InChIInChI=1S/C26H31N7OS/c1-2-11-32(12-3-1)21(20-8-10-28-20)26-31-24-22(35-26)25(33-13-15-34-16-14-33)30-23(29-24)18-5-4-6-19-17(18)7-9-27-19/h4-7,9,20-21,27-28H,1-3,8,10-16H2
InChIKeyHDMBXSMSDIGQJL-UHFFFAOYSA-N
MW489.65 g/mol
LogP3.96
Rot. Bonds5

About 4-[2-[azetidin-2-yl(piperidin-1-yl)methyl]-5-(1H-indol-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine

4-[2-[azetidin-2-yl(piperidin-1-yl)methyl]-5-(1H-indol-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine (PubChem CID 66937963) has the molecular formula C26H31N7OS and a molecular weight of 489.65 g/mol. Its IUPAC name is 4-[2-[azetidin-2-yl(piperidin-1-yl)methyl]-5-(1H-indol-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine.

Molecular Properties

Compound Name4-[2-[azetidin-2-yl(piperidin-1-yl)methyl]-5-(1H-indol-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine
PubChem CID66937963
Molecular FormulaC26H31N7OS
Molecular Weight489.65 g/mol
Exact Mass489.23
IUPAC Name4-[2-[azetidin-2-yl(piperidin-1-yl)methyl]-5-(1H-indol-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine
SMILESc1cc(-c2nc(N3CCOCC3)c3sc(C(C4CCN4)N4CCCCC4)nc3n2)c2cc[nH]c2c1
InChIInChI=1S/C26H31N7OS/c1-2-11-32(12-3-1)21(20-8-10-28-20)26-31-24-22(35-26)25(33-13-15-34-16-14-33)30-23(29-24)18-5-4-6-19-17(18)7-9-27-19/h4-7,9,20-21,27-28H,1-3,8,10-16H2
InChIKeyHDMBXSMSDIGQJL-UHFFFAOYSA-N
XLogP3.96
TPSA82.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[azetidin-2-yl(piperidin-1-yl)methyl]-5-(1H-indol-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine?
The IUPAC name of 4-[2-[azetidin-2-yl(piperidin-1-yl)methyl]-5-(1H-indol-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine (CID 66937963) is 4-[2-[azetidin-2-yl(piperidin-1-yl)methyl]-5-(1H-indol-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine.
What is the SMILES notation for 4-[2-[azetidin-2-yl(piperidin-1-yl)methyl]-5-(1H-indol-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine?
The canonical SMILES for 4-[2-[azetidin-2-yl(piperidin-1-yl)methyl]-5-(1H-indol-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine is c1cc(-c2nc(N3CCOCC3)c3sc(C(C4CCN4)N4CCCCC4)nc3n2)c2cc[nH]c2c1.
What is the InChIKey of 4-[2-[azetidin-2-yl(piperidin-1-yl)methyl]-5-(1H-indol-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine?
The InChIKey is HDMBXSMSDIGQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7OS/c1-2-11-32(12-3-1)21(20-8-10-28-20)26-31-24-22(35-26)25(33-13-15-34-16-14-33)30-23(29-24)18-5-4-6-19-17(18)7-9-27-19/h4-7,9,20-21,27-28H,1-3,8,10-16H2.
What are the key properties of 4-[2-[azetidin-2-yl(piperidin-1-yl)methyl]-5-(1H-indol-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine?
4-[2-[azetidin-2-yl(piperidin-1-yl)methyl]-5-(1H-indol-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine has a molecular weight of 489.65 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[azetidin-2-yl(piperidin-1-yl)methyl]-5-(1H-indol-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine is sourced from PubChem (CID 66937963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).