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

C23H25FN6OS — CID 164581600

IUPAC(3R)-4-[7-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c(CN3CC[C@@H](F)C3)csc12
InChIInChI=1S/C23H25FN6OS/c1-14-12-31-9-8-30(14)23-20-19(15(13-32-20)10-29-7-4-16(24)11-29)27-22(28-23)18-3-6-26-21-17(18)2-5-25-21/h2-3,5-6,13-14,16H,4,7-12H2,1H3,(H,25,26)/t14-,16-/m1/s1
InChIKeyMECMUMYQWJROEO-GDBMZVCRSA-N
MW452.56 g/mol
LogP4.00
Rot. Bonds4

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

(3R)-4-[7-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 164581600) has the molecular formula C23H25FN6OS and a molecular weight of 452.56 g/mol. Its IUPAC name is (3R)-4-[7-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[7-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID164581600
Molecular FormulaC23H25FN6OS
Molecular Weight452.56 g/mol
Exact Mass452.18
IUPAC Name(3R)-4-[7-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c(CN3CC[C@@H](F)C3)csc12
InChIInChI=1S/C23H25FN6OS/c1-14-12-31-9-8-30(14)23-20-19(15(13-32-20)10-29-7-4-16(24)11-29)27-22(28-23)18-3-6-26-21-17(18)2-5-25-21/h2-3,5-6,13-14,16H,4,7-12H2,1H3,(H,25,26)/t14-,16-/m1/s1
InChIKeyMECMUMYQWJROEO-GDBMZVCRSA-N
XLogP4.00
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[7-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[7-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine (CID 164581600) is (3R)-4-[7-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[7-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[7-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine is C[C@@H]1COCCN1c1nc(-c2ccnc3[nH]ccc23)nc2c(CN3CC[C@@H](F)C3)csc12.
What is the InChIKey of (3R)-4-[7-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is MECMUMYQWJROEO-GDBMZVCRSA-N. The full InChI is InChI=1S/C23H25FN6OS/c1-14-12-31-9-8-30(14)23-20-19(15(13-32-20)10-29-7-4-16(24)11-29)27-22(28-23)18-3-6-26-21-17(18)2-5-25-21/h2-3,5-6,13-14,16H,4,7-12H2,1H3,(H,25,26)/t14-,16-/m1/s1.
What are the key properties of (3R)-4-[7-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine?
(3R)-4-[7-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 452.56 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[7-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 164581600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).