[2-[2-(dimethylamino)-4-(4-methylpiperazine-1-carbonyl)anilino]-4-ethoxypyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite

C22H28IN7O2S — CID 126500180

IUPAC[2-[2-(dimethylamino)-4-(4-methylpiperazine-1-carbonyl)anilino]-4-ethoxypyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2N(C)C)nc2c1ccn2SI
InChIInChI=1S/C22H28IN7O2S/c1-5-32-20-16-8-9-30(33-23)19(16)25-22(26-20)24-17-7-6-15(14-18(17)27(2)3)21(31)29-12-10-28(4)11-13-29/h6-9,14H,5,10-13H2,1-4H3,(H,24,25,26)
InChIKeyYBLNUFVMBQXMQI-UHFFFAOYSA-N
MW581.48 g/mol
LogP3.87
Rot. Bonds7

About [2-[2-(dimethylamino)-4-(4-methylpiperazine-1-carbonyl)anilino]-4-ethoxypyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite

[2-[2-(dimethylamino)-4-(4-methylpiperazine-1-carbonyl)anilino]-4-ethoxypyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite (PubChem CID 126500180) has the molecular formula C22H28IN7O2S and a molecular weight of 581.48 g/mol. Its IUPAC name is [2-[2-(dimethylamino)-4-(4-methylpiperazine-1-carbonyl)anilino]-4-ethoxypyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite.

Molecular Properties

Compound Name[2-[2-(dimethylamino)-4-(4-methylpiperazine-1-carbonyl)anilino]-4-ethoxypyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
PubChem CID126500180
Molecular FormulaC22H28IN7O2S
Molecular Weight581.48 g/mol
Exact Mass581.11
IUPAC Name[2-[2-(dimethylamino)-4-(4-methylpiperazine-1-carbonyl)anilino]-4-ethoxypyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2N(C)C)nc2c1ccn2SI
InChIInChI=1S/C22H28IN7O2S/c1-5-32-20-16-8-9-30(33-23)19(16)25-22(26-20)24-17-7-6-15(14-18(17)27(2)3)21(31)29-12-10-28(4)11-13-29/h6-9,14H,5,10-13H2,1-4H3,(H,24,25,26)
InChIKeyYBLNUFVMBQXMQI-UHFFFAOYSA-N
XLogP3.87
TPSA78.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [2-[2-(dimethylamino)-4-(4-methylpiperazine-1-carbonyl)anilino]-4-ethoxypyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-ethoxy-4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 118286386
[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 118286437
[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-2-chloro-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 141456593
[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2R)-2,4-dimethylpiperazin-1-yl]methanone
CID 141456571
[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 141456590
[2-(2-ethylanilino)pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253729
7-ethyl-2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 166167998
[4-[[4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 118286448
[5-(2-ethoxyanilino)-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109230172
2-[[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-5-iodopyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70797368
2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 46843770
2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]-7-pentan-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58016003

Frequently Asked Questions

What is the IUPAC name of [2-[2-(dimethylamino)-4-(4-methylpiperazine-1-carbonyl)anilino]-4-ethoxypyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?
The IUPAC name of [2-[2-(dimethylamino)-4-(4-methylpiperazine-1-carbonyl)anilino]-4-ethoxypyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite (CID 126500180) is [2-[2-(dimethylamino)-4-(4-methylpiperazine-1-carbonyl)anilino]-4-ethoxypyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite.
What is the SMILES notation for [2-[2-(dimethylamino)-4-(4-methylpiperazine-1-carbonyl)anilino]-4-ethoxypyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?
The canonical SMILES for [2-[2-(dimethylamino)-4-(4-methylpiperazine-1-carbonyl)anilino]-4-ethoxypyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite is CCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2N(C)C)nc2c1ccn2SI.
What is the InChIKey of [2-[2-(dimethylamino)-4-(4-methylpiperazine-1-carbonyl)anilino]-4-ethoxypyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?
The InChIKey is YBLNUFVMBQXMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28IN7O2S/c1-5-32-20-16-8-9-30(33-23)19(16)25-22(26-20)24-17-7-6-15(14-18(17)27(2)3)21(31)29-12-10-28(4)11-13-29/h6-9,14H,5,10-13H2,1-4H3,(H,24,25,26).
What are the key properties of [2-[2-(dimethylamino)-4-(4-methylpiperazine-1-carbonyl)anilino]-4-ethoxypyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?
[2-[2-(dimethylamino)-4-(4-methylpiperazine-1-carbonyl)anilino]-4-ethoxypyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite has a molecular weight of 581.48 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(dimethylamino)-4-(4-methylpiperazine-1-carbonyl)anilino]-4-ethoxypyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite is sourced from PubChem (CID 126500180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).