(3R)-3-methyl-4-[7-(pyrazol-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine

C22H21N7OS — CID 164581561

IUPAC(3R)-3-methyl-4-[7-(pyrazol-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESC[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c(Cn3cccn3)csc12
InChIInChI=1S/C22H21N7OS/c1-14-12-30-10-9-29(14)22-19-18(15(13-31-19)11-28-8-2-5-25-28)26-21(27-22)17-4-7-24-20-16(17)3-6-23-20/h2-8,13-14H,9-12H2,1H3,(H,23,24)/t14-/m1/s1
InChIKeyWCQHZFCWWZZCLF-CQSZACIVSA-N
MW431.53 g/mol
LogP3.70
Rot. Bonds4

About (3R)-3-methyl-4-[7-(pyrazol-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine

(3R)-3-methyl-4-[7-(pyrazol-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine (PubChem CID 164581561) has the molecular formula C22H21N7OS and a molecular weight of 431.53 g/mol. Its IUPAC name is (3R)-3-methyl-4-[7-(pyrazol-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name(3R)-3-methyl-4-[7-(pyrazol-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
PubChem CID164581561
Molecular FormulaC22H21N7OS
Molecular Weight431.53 g/mol
Exact Mass431.15
IUPAC Name(3R)-3-methyl-4-[7-(pyrazol-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESC[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c(Cn3cccn3)csc12
InChIInChI=1S/C22H21N7OS/c1-14-12-30-10-9-29(14)22-19-18(15(13-31-19)11-28-8-2-5-25-28)26-21(27-22)17-4-7-24-20-16(17)3-6-23-20/h2-8,13-14H,9-12H2,1H3,(H,23,24)/t14-/m1/s1
InChIKeyWCQHZFCWWZZCLF-CQSZACIVSA-N
XLogP3.70
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-3-methyl-4-[7-(pyrazol-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine with MolForge

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Related Compounds

(3R)-3-methyl-4-[7-[[(3S)-3-methylmorpholin-4-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 164581572
(3R)-3-methyl-4-[7-pyridin-2-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 175865159
(3R)-4-[7-(1,4-dimethylpyrazol-5-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
CID 164581564
(6R)-6-imino-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,4-d]pyrimidine 6-oxide
CID 166663927
ethane;methanethiol;6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine
CID 142518116
6-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-amine;methylsulfanylmethane
CID 142518022
(3R)-4-[5-(1H-indol-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-methylmorpholine
CID 167270367
3-methyl-4-[6-(6-methyl-1,2,6-thiadiazinan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 142533087
(3R)-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
CID 164581389
4-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]-3-methylmorpholine
CID 139406117
6,8-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-8-methylsulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrano[3,2-d]pyrimidine
CID 150060107
3-[(3R)-3-methylmorpholin-4-yl]-1-(1-methylpiperidin-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazin-2-one
CID 164520884

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-[7-(pyrazol-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine?
The IUPAC name of (3R)-3-methyl-4-[7-(pyrazol-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine (CID 164581561) is (3R)-3-methyl-4-[7-(pyrazol-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for (3R)-3-methyl-4-[7-(pyrazol-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for (3R)-3-methyl-4-[7-(pyrazol-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine is C[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c(Cn3cccn3)csc12.
What is the InChIKey of (3R)-3-methyl-4-[7-(pyrazol-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine?
The InChIKey is WCQHZFCWWZZCLF-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21N7OS/c1-14-12-30-10-9-29(14)22-19-18(15(13-31-19)11-28-8-2-5-25-28)26-21(27-22)17-4-7-24-20-16(17)3-6-23-20/h2-8,13-14H,9-12H2,1H3,(H,23,24)/t14-/m1/s1.
What are the key properties of (3R)-3-methyl-4-[7-(pyrazol-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine?
(3R)-3-methyl-4-[7-(pyrazol-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine has a molecular weight of 431.53 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-[7-(pyrazol-1-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 164581561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).