N-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine

C21H17ClN6S — CID 46883136

IUPACN-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine
SMILESClc1ccc2nc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1
InChIInChI=1S/C21H17ClN6S/c22-14-3-6-16-18(11-14)28-21(27-16)26-15-4-1-13(2-5-15)7-9-23-20-19-17(8-10-29-19)24-12-25-20/h1-6,8,10-12H,7,9H2,(H,23,24,25)(H2,26,27,28)
InChIKeyCASBQOFMGDRBRG-UHFFFAOYSA-N
MW420.93 g/mol
LogP5.62
Rot. Bonds6

About N-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine

N-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 46883136) has the molecular formula C21H17ClN6S and a molecular weight of 420.93 g/mol. Its IUPAC name is N-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID46883136
Molecular FormulaC21H17ClN6S
Molecular Weight420.93 g/mol
Exact Mass420.09
IUPAC NameN-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine
SMILESClc1ccc2nc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1
InChIInChI=1S/C21H17ClN6S/c22-14-3-6-16-18(11-14)28-21(27-16)26-15-4-1-13(2-5-15)7-9-23-20-19-17(8-10-29-19)24-12-25-20/h1-6,8,10-12H,7,9H2,(H,23,24,25)(H2,26,27,28)
InChIKeyCASBQOFMGDRBRG-UHFFFAOYSA-N
XLogP5.62
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.93
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine (CID 46883136) is N-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine is Clc1ccc2nc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1.
What is the InChIKey of N-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is CASBQOFMGDRBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6S/c22-14-3-6-16-18(11-14)28-21(27-16)26-15-4-1-13(2-5-15)7-9-23-20-19-17(8-10-29-19)24-12-25-20/h1-6,8,10-12H,7,9H2,(H,23,24,25)(H2,26,27,28).
What are the key properties of N-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
N-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 420.93 g/mol, XLogP of 5.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 46883136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).