(3R)-3-methyl-4-[5-(morpholin-4-ylmethyl)-2-(1H-pyrazol-5-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine

C18H23N7O2S — CID 155533127

IUPAC(3R)-3-methyl-4-[5-(morpholin-4-ylmethyl)-2-(1H-pyrazol-5-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine
SMILESC[C@@H]1COCCN1c1nc(CN2CCOCC2)nc2sc(-c3ccn[nH]3)nc12
InChIInChI=1S/C18H23N7O2S/c1-12-11-27-9-6-25(12)16-15-18(28-17(22-15)13-2-3-19-23-13)21-14(20-16)10-24-4-7-26-8-5-24/h2-3,12H,4-11H2,1H3,(H,19,23)/t12-/m1/s1
InChIKeyOYHVYLGBSUCUGR-GFCCVEGCSA-N
MW401.50 g/mol
LogP1.53
Rot. Bonds4

About (3R)-3-methyl-4-[5-(morpholin-4-ylmethyl)-2-(1H-pyrazol-5-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine

(3R)-3-methyl-4-[5-(morpholin-4-ylmethyl)-2-(1H-pyrazol-5-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine (PubChem CID 155533127) has the molecular formula C18H23N7O2S and a molecular weight of 401.50 g/mol. Its IUPAC name is (3R)-3-methyl-4-[5-(morpholin-4-ylmethyl)-2-(1H-pyrazol-5-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine.

Molecular Properties

Compound Name(3R)-3-methyl-4-[5-(morpholin-4-ylmethyl)-2-(1H-pyrazol-5-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine
PubChem CID155533127
Molecular FormulaC18H23N7O2S
Molecular Weight401.50 g/mol
Exact Mass401.16
IUPAC Name(3R)-3-methyl-4-[5-(morpholin-4-ylmethyl)-2-(1H-pyrazol-5-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine
SMILESC[C@@H]1COCCN1c1nc(CN2CCOCC2)nc2sc(-c3ccn[nH]3)nc12
InChIInChI=1S/C18H23N7O2S/c1-12-11-27-9-6-25(12)16-15-18(28-17(22-15)13-2-3-19-23-13)21-14(20-16)10-24-4-7-26-8-5-24/h2-3,12H,4-11H2,1H3,(H,19,23)/t12-/m1/s1
InChIKeyOYHVYLGBSUCUGR-GFCCVEGCSA-N
XLogP1.53
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-[5-(morpholin-4-ylmethyl)-2-(1H-pyrazol-5-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine?
The IUPAC name of (3R)-3-methyl-4-[5-(morpholin-4-ylmethyl)-2-(1H-pyrazol-5-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine (CID 155533127) is (3R)-3-methyl-4-[5-(morpholin-4-ylmethyl)-2-(1H-pyrazol-5-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine.
What is the SMILES notation for (3R)-3-methyl-4-[5-(morpholin-4-ylmethyl)-2-(1H-pyrazol-5-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine?
The canonical SMILES for (3R)-3-methyl-4-[5-(morpholin-4-ylmethyl)-2-(1H-pyrazol-5-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine is C[C@@H]1COCCN1c1nc(CN2CCOCC2)nc2sc(-c3ccn[nH]3)nc12.
What is the InChIKey of (3R)-3-methyl-4-[5-(morpholin-4-ylmethyl)-2-(1H-pyrazol-5-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine?
The InChIKey is OYHVYLGBSUCUGR-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H23N7O2S/c1-12-11-27-9-6-25(12)16-15-18(28-17(22-15)13-2-3-19-23-13)21-14(20-16)10-24-4-7-26-8-5-24/h2-3,12H,4-11H2,1H3,(H,19,23)/t12-/m1/s1.
What are the key properties of (3R)-3-methyl-4-[5-(morpholin-4-ylmethyl)-2-(1H-pyrazol-5-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine?
(3R)-3-methyl-4-[5-(morpholin-4-ylmethyl)-2-(1H-pyrazol-5-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine has a molecular weight of 401.50 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-[5-(morpholin-4-ylmethyl)-2-(1H-pyrazol-5-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine is sourced from PubChem (CID 155533127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).