ethane;N-[3-iodophosphanyl-2-methyl-7-[2-methylsulfanyl-4-(oxolan-2-yl)anilino]imidazo[4,5-b]pyridin-5-yl]formamide;methylcyclopropane

C25H35IN5O2PS — CID 142334468

IUPACethane;N-[3-iodophosphanyl-2-methyl-7-[2-methylsulfanyl-4-(oxolan-2-yl)anilino]imidazo[4,5-b]pyridin-5-yl]formamide;methylcyclopropane
SMILESCC.CC1CC1.CSc1cc(C2CCCO2)ccc1Nc1cc(NC=O)nc2c1nc(C)n2PI
InChIInChI=1S/C19H21IN5O2PS.C4H8.C2H6/c1-11-22-18-14(9-17(21-10-26)24-19(18)25(11)28-20)23-13-6-5-12(8-16(13)29-2)15-4-3-7-27-15;1-4-2-3-4;1-2/h5-6,8-10,15,28H,3-4,7H2,1-2H3,(H2,21,23,24,26);4H,2-3H2,1H3;1-2H3
InChIKeyRZHOXIKBTAZPMA-UHFFFAOYSA-N
MW627.53 g/mol
LogP7.86
Rot. Bonds7

About ethane;N-[3-iodophosphanyl-2-methyl-7-[2-methylsulfanyl-4-(oxolan-2-yl)anilino]imidazo[4,5-b]pyridin-5-yl]formamide;methylcyclopropane

ethane;N-[3-iodophosphanyl-2-methyl-7-[2-methylsulfanyl-4-(oxolan-2-yl)anilino]imidazo[4,5-b]pyridin-5-yl]formamide;methylcyclopropane (PubChem CID 142334468) has the molecular formula C25H35IN5O2PS and a molecular weight of 627.53 g/mol. Its IUPAC name is ethane;N-[3-iodophosphanyl-2-methyl-7-[2-methylsulfanyl-4-(oxolan-2-yl)anilino]imidazo[4,5-b]pyridin-5-yl]formamide;methylcyclopropane.

Molecular Properties

Compound Nameethane;N-[3-iodophosphanyl-2-methyl-7-[2-methylsulfanyl-4-(oxolan-2-yl)anilino]imidazo[4,5-b]pyridin-5-yl]formamide;methylcyclopropane
PubChem CID142334468
Molecular FormulaC25H35IN5O2PS
Molecular Weight627.53 g/mol
Exact Mass627.13
IUPAC Nameethane;N-[3-iodophosphanyl-2-methyl-7-[2-methylsulfanyl-4-(oxolan-2-yl)anilino]imidazo[4,5-b]pyridin-5-yl]formamide;methylcyclopropane
SMILESCC.CC1CC1.CSc1cc(C2CCCO2)ccc1Nc1cc(NC=O)nc2c1nc(C)n2PI
InChIInChI=1S/C19H21IN5O2PS.C4H8.C2H6/c1-11-22-18-14(9-17(21-10-26)24-19(18)25(11)28-20)23-13-6-5-12(8-16(13)29-2)15-4-3-7-27-15;1-4-2-3-4;1-2/h5-6,8-10,15,28H,3-4,7H2,1-2H3,(H2,21,23,24,26);4H,2-3H2,1H3;1-2H3
InChIKeyRZHOXIKBTAZPMA-UHFFFAOYSA-N
XLogP7.86
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.53
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[3-iodophosphanyl-2-methyl-7-[2-methylsulfanyl-4-(oxolan-2-yl)anilino]imidazo[4,5-b]pyridin-5-yl]formamide;methylcyclopropane?
The IUPAC name of ethane;N-[3-iodophosphanyl-2-methyl-7-[2-methylsulfanyl-4-(oxolan-2-yl)anilino]imidazo[4,5-b]pyridin-5-yl]formamide;methylcyclopropane (CID 142334468) is ethane;N-[3-iodophosphanyl-2-methyl-7-[2-methylsulfanyl-4-(oxolan-2-yl)anilino]imidazo[4,5-b]pyridin-5-yl]formamide;methylcyclopropane.
What is the SMILES notation for ethane;N-[3-iodophosphanyl-2-methyl-7-[2-methylsulfanyl-4-(oxolan-2-yl)anilino]imidazo[4,5-b]pyridin-5-yl]formamide;methylcyclopropane?
The canonical SMILES for ethane;N-[3-iodophosphanyl-2-methyl-7-[2-methylsulfanyl-4-(oxolan-2-yl)anilino]imidazo[4,5-b]pyridin-5-yl]formamide;methylcyclopropane is CC.CC1CC1.CSc1cc(C2CCCO2)ccc1Nc1cc(NC=O)nc2c1nc(C)n2PI.
What is the InChIKey of ethane;N-[3-iodophosphanyl-2-methyl-7-[2-methylsulfanyl-4-(oxolan-2-yl)anilino]imidazo[4,5-b]pyridin-5-yl]formamide;methylcyclopropane?
The InChIKey is RZHOXIKBTAZPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IN5O2PS.C4H8.C2H6/c1-11-22-18-14(9-17(21-10-26)24-19(18)25(11)28-20)23-13-6-5-12(8-16(13)29-2)15-4-3-7-27-15;1-4-2-3-4;1-2/h5-6,8-10,15,28H,3-4,7H2,1-2H3,(H2,21,23,24,26);4H,2-3H2,1H3;1-2H3.
What are the key properties of ethane;N-[3-iodophosphanyl-2-methyl-7-[2-methylsulfanyl-4-(oxolan-2-yl)anilino]imidazo[4,5-b]pyridin-5-yl]formamide;methylcyclopropane?
ethane;N-[3-iodophosphanyl-2-methyl-7-[2-methylsulfanyl-4-(oxolan-2-yl)anilino]imidazo[4,5-b]pyridin-5-yl]formamide;methylcyclopropane has a molecular weight of 627.53 g/mol, XLogP of 7.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[3-iodophosphanyl-2-methyl-7-[2-methylsulfanyl-4-(oxolan-2-yl)anilino]imidazo[4,5-b]pyridin-5-yl]formamide;methylcyclopropane is sourced from PubChem (CID 142334468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).