N-[2-[3-(1H-benzimidazol-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine

C21H18N6S — CID 46883057

IUPACN-[2-[3-(1H-benzimidazol-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine
SMILESc1cc(CCNc2ncnc3ccsc23)cc(Nc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C21H18N6S/c1-2-7-17-16(6-1)26-21(27-17)25-15-5-3-4-14(12-15)8-10-22-20-19-18(9-11-28-19)23-13-24-20/h1-7,9,11-13H,8,10H2,(H,22,23,24)(H2,25,26,27)
InChIKeyFJDQZJBNKGQPBZ-UHFFFAOYSA-N
MW386.48 g/mol
LogP4.97
Rot. Bonds6

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

N-[2-[3-(1H-benzimidazol-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 46883057) has the molecular formula C21H18N6S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[2-[3-(1H-benzimidazol-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-[3-(1H-benzimidazol-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID46883057
Molecular FormulaC21H18N6S
Molecular Weight386.48 g/mol
Exact Mass386.13
IUPAC NameN-[2-[3-(1H-benzimidazol-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine
SMILESc1cc(CCNc2ncnc3ccsc23)cc(Nc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C21H18N6S/c1-2-7-17-16(6-1)26-21(27-17)25-15-5-3-4-14(12-15)8-10-22-20-19-18(9-11-28-19)23-13-24-20/h1-7,9,11-13H,8,10H2,(H,22,23,24)(H2,25,26,27)
InChIKeyFJDQZJBNKGQPBZ-UHFFFAOYSA-N
XLogP4.97
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(1H-benzimidazol-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[2-[3-(1H-benzimidazol-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine (CID 46883057) is N-[2-[3-(1H-benzimidazol-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-[3-(1H-benzimidazol-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-[3-(1H-benzimidazol-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine is c1cc(CCNc2ncnc3ccsc23)cc(Nc2nc3ccccc3[nH]2)c1.
What is the InChIKey of N-[2-[3-(1H-benzimidazol-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is FJDQZJBNKGQPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6S/c1-2-7-17-16(6-1)26-21(27-17)25-15-5-3-4-14(12-15)8-10-22-20-19-18(9-11-28-19)23-13-24-20/h1-7,9,11-13H,8,10H2,(H,22,23,24)(H2,25,26,27).
What are the key properties of N-[2-[3-(1H-benzimidazol-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
N-[2-[3-(1H-benzimidazol-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 386.48 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(1H-benzimidazol-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 46883057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).