ethane;N-[2-[4-(1H-imidazo[4,5-b]pyridin-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine

C22H23N7S — CID 91097825

IUPACethane;N-[2-[4-(1H-imidazo[4,5-b]pyridin-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCC.c1cnc2nc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1
InChIInChI=1S/C20H17N7S.C2H6/c1-2-16-18(21-9-1)27-20(26-16)25-14-5-3-13(4-6-14)7-10-22-19-17-15(8-11-28-17)23-12-24-19;1-2/h1-6,8-9,11-12H,7,10H2,(H,22,23,24)(H2,21,25,26,27);1-2H3
InChIKeyZKTAMORLGXIBHN-UHFFFAOYSA-N
MW417.54 g/mol
LogP5.39
Rot. Bonds6

About ethane;N-[2-[4-(1H-imidazo[4,5-b]pyridin-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine

ethane;N-[2-[4-(1H-imidazo[4,5-b]pyridin-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 91097825) has the molecular formula C22H23N7S and a molecular weight of 417.54 g/mol. Its IUPAC name is ethane;N-[2-[4-(1H-imidazo[4,5-b]pyridin-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Nameethane;N-[2-[4-(1H-imidazo[4,5-b]pyridin-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID91097825
Molecular FormulaC22H23N7S
Molecular Weight417.54 g/mol
Exact Mass417.17
IUPAC Nameethane;N-[2-[4-(1H-imidazo[4,5-b]pyridin-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCC.c1cnc2nc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1
InChIInChI=1S/C20H17N7S.C2H6/c1-2-16-18(21-9-1)27-20(26-16)25-14-5-3-13(4-6-14)7-10-22-19-17-15(8-11-28-17)23-12-24-19;1-2/h1-6,8-9,11-12H,7,10H2,(H,22,23,24)(H2,21,25,26,27);1-2H3
InChIKeyZKTAMORLGXIBHN-UHFFFAOYSA-N
XLogP5.39
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.54
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-[4-(1H-imidazo[4,5-b]pyridin-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of ethane;N-[2-[4-(1H-imidazo[4,5-b]pyridin-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine (CID 91097825) is ethane;N-[2-[4-(1H-imidazo[4,5-b]pyridin-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for ethane;N-[2-[4-(1H-imidazo[4,5-b]pyridin-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for ethane;N-[2-[4-(1H-imidazo[4,5-b]pyridin-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine is CC.c1cnc2nc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1.
What is the InChIKey of ethane;N-[2-[4-(1H-imidazo[4,5-b]pyridin-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is ZKTAMORLGXIBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7S.C2H6/c1-2-16-18(21-9-1)27-20(26-16)25-14-5-3-13(4-6-14)7-10-22-19-17-15(8-11-28-17)23-12-24-19;1-2/h1-6,8-9,11-12H,7,10H2,(H,22,23,24)(H2,21,25,26,27);1-2H3.
What are the key properties of ethane;N-[2-[4-(1H-imidazo[4,5-b]pyridin-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
ethane;N-[2-[4-(1H-imidazo[4,5-b]pyridin-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 417.54 g/mol, XLogP of 5.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-[4-(1H-imidazo[4,5-b]pyridin-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 91097825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).