2-[4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-d]pyridazin-4-yl)thieno[3,2-d]pyrimidin-6-yl]propan-2-ol

C20H22N6O2S — CID 167270098

IUPAC2-[4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-d]pyridazin-4-yl)thieno[3,2-d]pyrimidin-6-yl]propan-2-ol
SMILESC[C@@H]1COCCN1c1nc(-c2nncc3[nH]ccc23)nc2cc(C(C)(C)O)sc12
InChIInChI=1S/C20H22N6O2S/c1-11-10-28-7-6-26(11)19-17-13(8-15(29-17)20(2,3)27)23-18(24-19)16-12-4-5-21-14(12)9-22-25-16/h4-5,8-9,11,21,27H,6-7,10H2,1-3H3/t11-/m1/s1
InChIKeyROAFJMSTWJMXBC-LLVKDONJSA-N
MW410.50 g/mol
LogP3.08
Rot. Bonds3

About 2-[4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-d]pyridazin-4-yl)thieno[3,2-d]pyrimidin-6-yl]propan-2-ol

2-[4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-d]pyridazin-4-yl)thieno[3,2-d]pyrimidin-6-yl]propan-2-ol (PubChem CID 167270098) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-d]pyridazin-4-yl)thieno[3,2-d]pyrimidin-6-yl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-d]pyridazin-4-yl)thieno[3,2-d]pyrimidin-6-yl]propan-2-ol
PubChem CID167270098
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Name2-[4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-d]pyridazin-4-yl)thieno[3,2-d]pyrimidin-6-yl]propan-2-ol
SMILESC[C@@H]1COCCN1c1nc(-c2nncc3[nH]ccc23)nc2cc(C(C)(C)O)sc12
InChIInChI=1S/C20H22N6O2S/c1-11-10-28-7-6-26(11)19-17-13(8-15(29-17)20(2,3)27)23-18(24-19)16-12-4-5-21-14(12)9-22-25-16/h4-5,8-9,11,21,27H,6-7,10H2,1-3H3/t11-/m1/s1
InChIKeyROAFJMSTWJMXBC-LLVKDONJSA-N
XLogP3.08
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-(1H-indol-6-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol
CID 59593089
(3R)-4-[5-(1H-indol-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-methylmorpholine
CID 167270367
(3R)-3-methyl-4-[7-methylsulfonyl-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
CID 168874303
(3R)-3-methyl-4-[2-(1H-pyrrolo[2,3-c]pyridin-4-yl)-7-(1,3,5-trimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 164581419
6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-c]pyridin-4-yl)pyrimidin-4-amine
CID 137417744
(3R)-4-[2-(1H-indol-4-yl)-7-piperidin-3-ylquinazolin-4-yl]-3-methylmorpholine
CID 167270193
2-[2-(5-methoxy-3-pyridinyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol
CID 59829481
2-[2-(2-amino-1,3-thiazol-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol
CID 59829277
5-[4-[(3S)-3-methylmorpholin-4-yl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 59829320
(3R)-4-[6-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(1H-pyrazol-5-yl)-2-pyridinyl]-3-methylmorpholine
CID 163996893
(3R)-4-[6-(2-fluoro-3-pyridinyl)-2-(1H-indol-4-yl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
CID 175965732
(3R)-4-[2-(1H-indol-4-yl)-6-(3-methylimidazol-4-yl)pyrido[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
CID 175965702

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-d]pyridazin-4-yl)thieno[3,2-d]pyrimidin-6-yl]propan-2-ol?
The IUPAC name of 2-[4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-d]pyridazin-4-yl)thieno[3,2-d]pyrimidin-6-yl]propan-2-ol (CID 167270098) is 2-[4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-d]pyridazin-4-yl)thieno[3,2-d]pyrimidin-6-yl]propan-2-ol.
What is the SMILES notation for 2-[4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-d]pyridazin-4-yl)thieno[3,2-d]pyrimidin-6-yl]propan-2-ol?
The canonical SMILES for 2-[4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-d]pyridazin-4-yl)thieno[3,2-d]pyrimidin-6-yl]propan-2-ol is C[C@@H]1COCCN1c1nc(-c2nncc3[nH]ccc23)nc2cc(C(C)(C)O)sc12.
What is the InChIKey of 2-[4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-d]pyridazin-4-yl)thieno[3,2-d]pyrimidin-6-yl]propan-2-ol?
The InChIKey is ROAFJMSTWJMXBC-LLVKDONJSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-11-10-28-7-6-26(11)19-17-13(8-15(29-17)20(2,3)27)23-18(24-19)16-12-4-5-21-14(12)9-22-25-16/h4-5,8-9,11,21,27H,6-7,10H2,1-3H3/t11-/m1/s1.
What are the key properties of 2-[4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-d]pyridazin-4-yl)thieno[3,2-d]pyrimidin-6-yl]propan-2-ol?
2-[4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-d]pyridazin-4-yl)thieno[3,2-d]pyrimidin-6-yl]propan-2-ol has a molecular weight of 410.50 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-d]pyridazin-4-yl)thieno[3,2-d]pyrimidin-6-yl]propan-2-ol is sourced from PubChem (CID 167270098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).