N-[2-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine

C22H20N6S — CID 46883086

IUPACN-[2-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCn1c(Nc2ccc(CCNc3ncnc4ccsc34)cc2)nc2ccccc21
InChIInChI=1S/C22H20N6S/c1-28-19-5-3-2-4-17(19)27-22(28)26-16-8-6-15(7-9-16)10-12-23-21-20-18(11-13-29-20)24-14-25-21/h2-9,11,13-14H,10,12H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyKEOVIOTXXBEWRT-UHFFFAOYSA-N
MW400.51 g/mol
LogP4.98
Rot. Bonds6

About N-[2-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine

N-[2-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 46883086) has the molecular formula C22H20N6S and a molecular weight of 400.51 g/mol. Its IUPAC name is N-[2-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID46883086
Molecular FormulaC22H20N6S
Molecular Weight400.51 g/mol
Exact Mass400.15
IUPAC NameN-[2-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCn1c(Nc2ccc(CCNc3ncnc4ccsc34)cc2)nc2ccccc21
InChIInChI=1S/C22H20N6S/c1-28-19-5-3-2-4-17(19)27-22(28)26-16-8-6-15(7-9-16)10-12-23-21-20-18(11-13-29-20)24-14-25-21/h2-9,11,13-14H,10,12H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyKEOVIOTXXBEWRT-UHFFFAOYSA-N
XLogP4.98
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[2-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine (CID 46883086) is N-[2-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine is Cn1c(Nc2ccc(CCNc3ncnc4ccsc34)cc2)nc2ccccc21.
What is the InChIKey of N-[2-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is KEOVIOTXXBEWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6S/c1-28-19-5-3-2-4-17(19)27-22(28)26-16-8-6-15(7-9-16)10-12-23-21-20-18(11-13-29-20)24-14-25-21/h2-9,11,13-14H,10,12H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of N-[2-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
N-[2-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 400.51 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 46883086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).