1-phenyl-6-[[(2R)-4-(1,3,4-thiadiazol-2-yl)morpholin-2-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H18N8O2S — CID 136890813

IUPAC1-phenyl-6-[[(2R)-4-(1,3,4-thiadiazol-2-yl)morpholin-2-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(NC[C@@H]2CN(c3nncs3)CCO2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C18H18N8O2S/c27-16-14-9-21-26(12-4-2-1-3-5-12)15(14)22-17(23-16)19-8-13-10-25(6-7-28-13)18-24-20-11-29-18/h1-5,9,11,13H,6-8,10H2,(H2,19,22,23,27)/t13-/m1/s1
InChIKeyQJBOPAHKRPSYPJ-CYBMUJFWSA-N
MW410.46 g/mol
LogP1.28
Rot. Bonds5

About 1-phenyl-6-[[(2R)-4-(1,3,4-thiadiazol-2-yl)morpholin-2-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-phenyl-6-[[(2R)-4-(1,3,4-thiadiazol-2-yl)morpholin-2-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136890813) has the molecular formula C18H18N8O2S and a molecular weight of 410.46 g/mol. Its IUPAC name is 1-phenyl-6-[[(2R)-4-(1,3,4-thiadiazol-2-yl)morpholin-2-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-phenyl-6-[[(2R)-4-(1,3,4-thiadiazol-2-yl)morpholin-2-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136890813
Molecular FormulaC18H18N8O2S
Molecular Weight410.46 g/mol
Exact Mass410.13
IUPAC Name1-phenyl-6-[[(2R)-4-(1,3,4-thiadiazol-2-yl)morpholin-2-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(NC[C@@H]2CN(c3nncs3)CCO2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C18H18N8O2S/c27-16-14-9-21-26(12-4-2-1-3-5-12)15(14)22-17(23-16)19-8-13-10-25(6-7-28-13)18-24-20-11-29-18/h1-5,9,11,13H,6-8,10H2,(H2,19,22,23,27)/t13-/m1/s1
InChIKeyQJBOPAHKRPSYPJ-CYBMUJFWSA-N
XLogP1.28
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-6-[[(2R)-4-(1,3,4-thiadiazol-2-yl)morpholin-2-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-phenyl-6-[[(2R)-4-(1,3,4-thiadiazol-2-yl)morpholin-2-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136890813) is 1-phenyl-6-[[(2R)-4-(1,3,4-thiadiazol-2-yl)morpholin-2-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-phenyl-6-[[(2R)-4-(1,3,4-thiadiazol-2-yl)morpholin-2-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-phenyl-6-[[(2R)-4-(1,3,4-thiadiazol-2-yl)morpholin-2-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(NC[C@@H]2CN(c3nncs3)CCO2)nc2c1cnn2-c1ccccc1.
What is the InChIKey of 1-phenyl-6-[[(2R)-4-(1,3,4-thiadiazol-2-yl)morpholin-2-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is QJBOPAHKRPSYPJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18N8O2S/c27-16-14-9-21-26(12-4-2-1-3-5-12)15(14)22-17(23-16)19-8-13-10-25(6-7-28-13)18-24-20-11-29-18/h1-5,9,11,13H,6-8,10H2,(H2,19,22,23,27)/t13-/m1/s1.
What are the key properties of 1-phenyl-6-[[(2R)-4-(1,3,4-thiadiazol-2-yl)morpholin-2-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-phenyl-6-[[(2R)-4-(1,3,4-thiadiazol-2-yl)morpholin-2-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 410.46 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-6-[[(2R)-4-(1,3,4-thiadiazol-2-yl)morpholin-2-yl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136890813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).