[5-chloro-4-(cyclopropylamino)-2-[2-methanimidoyl-3-(2-methylsulfonothioylethylamino)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol

C20H24ClN7O2S2 — CID 176553302

IUPAC[5-chloro-4-(cyclopropylamino)-2-[2-methanimidoyl-3-(2-methylsulfonothioylethylamino)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol
SMILES[H]/N=C/c1c(NCCS(C)(=O)=S)cccc1Nc1nc(NC2CC2)c2c(Cl)cn(CO)c2n1
InChIInChI=1S/C20H24ClN7O2S2/c1-32(30,31)8-7-23-15-3-2-4-16(13(15)9-22)25-20-26-18(24-12-5-6-12)17-14(21)10-28(11-29)19(17)27-20/h2-4,9-10,12,22-23,29H,5-8,11H2,1H3,(H2,24,25,26,27)/b22-9+
InChIKeyPAKVOXSGXHXEPP-LSFURLLWSA-N
MW494.05 g/mol
LogP3.14
Rot. Bonds10

About [5-chloro-4-(cyclopropylamino)-2-[2-methanimidoyl-3-(2-methylsulfonothioylethylamino)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol

[5-chloro-4-(cyclopropylamino)-2-[2-methanimidoyl-3-(2-methylsulfonothioylethylamino)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol (PubChem CID 176553302) has the molecular formula C20H24ClN7O2S2 and a molecular weight of 494.05 g/mol. Its IUPAC name is [5-chloro-4-(cyclopropylamino)-2-[2-methanimidoyl-3-(2-methylsulfonothioylethylamino)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol.

Molecular Properties

Compound Name[5-chloro-4-(cyclopropylamino)-2-[2-methanimidoyl-3-(2-methylsulfonothioylethylamino)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol
PubChem CID176553302
Molecular FormulaC20H24ClN7O2S2
Molecular Weight494.05 g/mol
Exact Mass493.11
IUPAC Name[5-chloro-4-(cyclopropylamino)-2-[2-methanimidoyl-3-(2-methylsulfonothioylethylamino)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol
SMILES[H]/N=C/c1c(NCCS(C)(=O)=S)cccc1Nc1nc(NC2CC2)c2c(Cl)cn(CO)c2n1
InChIInChI=1S/C20H24ClN7O2S2/c1-32(30,31)8-7-23-15-3-2-4-16(13(15)9-22)25-20-26-18(24-12-5-6-12)17-14(21)10-28(11-29)19(17)27-20/h2-4,9-10,12,22-23,29H,5-8,11H2,1H3,(H2,24,25,26,27)/b22-9+
InChIKeyPAKVOXSGXHXEPP-LSFURLLWSA-N
XLogP3.14
TPSA127.95 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.05
LogP ≤ 53.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-(cyclopropylamino)-2-[2-methanimidoyl-3-(2-methylsulfonothioylethylamino)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol?
The IUPAC name of [5-chloro-4-(cyclopropylamino)-2-[2-methanimidoyl-3-(2-methylsulfonothioylethylamino)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol (CID 176553302) is [5-chloro-4-(cyclopropylamino)-2-[2-methanimidoyl-3-(2-methylsulfonothioylethylamino)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol.
What is the SMILES notation for [5-chloro-4-(cyclopropylamino)-2-[2-methanimidoyl-3-(2-methylsulfonothioylethylamino)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol?
The canonical SMILES for [5-chloro-4-(cyclopropylamino)-2-[2-methanimidoyl-3-(2-methylsulfonothioylethylamino)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol is [H]/N=C/c1c(NCCS(C)(=O)=S)cccc1Nc1nc(NC2CC2)c2c(Cl)cn(CO)c2n1.
What is the InChIKey of [5-chloro-4-(cyclopropylamino)-2-[2-methanimidoyl-3-(2-methylsulfonothioylethylamino)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol?
The InChIKey is PAKVOXSGXHXEPP-LSFURLLWSA-N. The full InChI is InChI=1S/C20H24ClN7O2S2/c1-32(30,31)8-7-23-15-3-2-4-16(13(15)9-22)25-20-26-18(24-12-5-6-12)17-14(21)10-28(11-29)19(17)27-20/h2-4,9-10,12,22-23,29H,5-8,11H2,1H3,(H2,24,25,26,27)/b22-9+.
What are the key properties of [5-chloro-4-(cyclopropylamino)-2-[2-methanimidoyl-3-(2-methylsulfonothioylethylamino)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol?
[5-chloro-4-(cyclopropylamino)-2-[2-methanimidoyl-3-(2-methylsulfonothioylethylamino)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol has a molecular weight of 494.05 g/mol, XLogP of 3.14, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4-(cyclopropylamino)-2-[2-methanimidoyl-3-(2-methylsulfonothioylethylamino)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]methanol is sourced from PubChem (CID 176553302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).