1-[4-[5-chloro-6-ethyl-2-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

C22H26ClN7O3S2 — CID 89460673

IUPAC1-[4-[5-chloro-6-ethyl-2-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCCc1[nH]c2nc(Sc3nc(C(=O)N4CCOCC4)cs3)nc(N3CCN(C(C)=O)CC3)c2c1Cl
InChIInChI=1S/C22H26ClN7O3S2/c1-3-14-17(23)16-18(24-14)26-21(27-19(16)29-6-4-28(5-7-29)13(2)31)35-22-25-15(12-34-22)20(32)30-8-10-33-11-9-30/h12H,3-11H2,1-2H3,(H,24,26,27)
InChIKeySDXBKUPKZCYBKM-UHFFFAOYSA-N
MW536.08 g/mol
LogP2.92
Rot. Bonds5

About 1-[4-[5-chloro-6-ethyl-2-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[5-chloro-6-ethyl-2-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 89460673) has the molecular formula C22H26ClN7O3S2 and a molecular weight of 536.08 g/mol. Its IUPAC name is 1-[4-[5-chloro-6-ethyl-2-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-chloro-6-ethyl-2-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID89460673
Molecular FormulaC22H26ClN7O3S2
Molecular Weight536.08 g/mol
Exact Mass535.12
IUPAC Name1-[4-[5-chloro-6-ethyl-2-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCCc1[nH]c2nc(Sc3nc(C(=O)N4CCOCC4)cs3)nc(N3CCN(C(C)=O)CC3)c2c1Cl
InChIInChI=1S/C22H26ClN7O3S2/c1-3-14-17(23)16-18(24-14)26-21(27-19(16)29-6-4-28(5-7-29)13(2)31)35-22-25-15(12-34-22)20(32)30-8-10-33-11-9-30/h12H,3-11H2,1-2H3,(H,24,26,27)
InChIKeySDXBKUPKZCYBKM-UHFFFAOYSA-N
XLogP2.92
TPSA107.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.08
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[5-chloro-6-ethyl-2-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

[2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 53161116
2-[[5-chloro-6-(2-chloroethenyl)-4-[3-(pyrimidin-5-ylmethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1,3-thiazole-4-carboxylic acid
CID 123634529
1-[2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazol-4-yl]ethanone
CID 126551026
1-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone
CID 47445163
[2-(aminomethyl)-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 66376431
1-[5-chloro-2-(2,6-dimethoxypyrimidin-4-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;dihydrochloride
CID 162310568
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 77085528
(3S,4S)-4-amino-1-[5-chloro-6-ethyl-2-(1,5-naphthyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(2-hydroxypropyl)pyrrolidine-3-carboxamide
CID 126563704
[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-(2-methylsulfanyl-1,3-thiazol-4-yl)methanone
CID 91764531
[2-[4-(2-methoxyethoxy)phenyl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 46066040
[2-(3,4-dichloroanilino)-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 4222905
1-[4-[3-chloro-5-(morpholine-4-carbonyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 133285323

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-6-ethyl-2-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-chloro-6-ethyl-2-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 89460673) is 1-[4-[5-chloro-6-ethyl-2-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-chloro-6-ethyl-2-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-chloro-6-ethyl-2-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is CCc1[nH]c2nc(Sc3nc(C(=O)N4CCOCC4)cs3)nc(N3CCN(C(C)=O)CC3)c2c1Cl.
What is the InChIKey of 1-[4-[5-chloro-6-ethyl-2-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is SDXBKUPKZCYBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O3S2/c1-3-14-17(23)16-18(24-14)26-21(27-19(16)29-6-4-28(5-7-29)13(2)31)35-22-25-15(12-34-22)20(32)30-8-10-33-11-9-30/h12H,3-11H2,1-2H3,(H,24,26,27).
What are the key properties of 1-[4-[5-chloro-6-ethyl-2-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[5-chloro-6-ethyl-2-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 536.08 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-6-ethyl-2-[[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 89460673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).