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

C21H18N6S — CID 11523891

IUPACN-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine
SMILESc1ccc2[nH]c(Nc3ccc(CCNc4ncnc5ccsc45)cc3)nc2c1
InChIInChI=1S/C21H18N6S/c1-2-4-17-16(3-1)26-21(27-17)25-15-7-5-14(6-8-15)9-11-22-20-19-18(10-12-28-19)23-13-24-20/h1-8,10,12-13H,9,11H2,(H,22,23,24)(H2,25,26,27)
InChIKeyNCBGQRJCNZUAKT-UHFFFAOYSA-N
MW386.48 g/mol
LogP4.97
Rot. Bonds6

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

N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 11523891) has the molecular formula C21H18N6S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID11523891
Molecular FormulaC21H18N6S
Molecular Weight386.48 g/mol
Exact Mass386.13
IUPAC NameN-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine
SMILESc1ccc2[nH]c(Nc3ccc(CCNc4ncnc5ccsc45)cc3)nc2c1
InChIInChI=1S/C21H18N6S/c1-2-4-17-16(3-1)26-21(27-17)25-15-7-5-14(6-8-15)9-11-22-20-19-18(10-12-28-19)23-13-24-20/h1-8,10,12-13H,9,11H2,(H,22,23,24)(H2,25,26,27)
InChIKeyNCBGQRJCNZUAKT-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-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine (CID 11523891) is N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine is c1ccc2[nH]c(Nc3ccc(CCNc4ncnc5ccsc45)cc3)nc2c1.
What is the InChIKey of N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is NCBGQRJCNZUAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6S/c1-2-4-17-16(3-1)26-21(27-17)25-15-7-5-14(6-8-15)9-11-22-20-19-18(10-12-28-19)23-13-24-20/h1-8,10,12-13H,9,11H2,(H,22,23,24)(H2,25,26,27).
What are the key properties of N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
N-[2-[4-(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-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 11523891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).