N-(1H-indol-5-yl)-2-[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-amine

C28H30N6S — CID 18382875

IUPACN-(1H-indol-5-yl)-2-[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-amine
SMILESc1cc(Nc2ccc3[nH]ccc3c2)c2sc(-c3ccc(CNCCN4CCNCC4)cc3)cc2n1
InChIInChI=1S/C28H30N6S/c1-3-21(4-2-20(1)19-30-13-16-34-14-11-29-12-15-34)27-18-26-28(35-27)25(8-10-32-26)33-23-5-6-24-22(17-23)7-9-31-24/h1-10,17-18,29-31H,11-16,19H2,(H,32,33)
InChIKeyCCUYECGXGAFGTM-UHFFFAOYSA-N
MW482.66 g/mol
LogP5.18
Rot. Bonds8

About N-(1H-indol-5-yl)-2-[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-amine

N-(1H-indol-5-yl)-2-[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-amine (PubChem CID 18382875) has the molecular formula C28H30N6S and a molecular weight of 482.66 g/mol. Its IUPAC name is N-(1H-indol-5-yl)-2-[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-amine.

Molecular Properties

Compound NameN-(1H-indol-5-yl)-2-[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-amine
PubChem CID18382875
Molecular FormulaC28H30N6S
Molecular Weight482.66 g/mol
Exact Mass482.23
IUPAC NameN-(1H-indol-5-yl)-2-[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-amine
SMILESc1cc(Nc2ccc3[nH]ccc3c2)c2sc(-c3ccc(CNCCN4CCNCC4)cc3)cc2n1
InChIInChI=1S/C28H30N6S/c1-3-21(4-2-20(1)19-30-13-16-34-14-11-29-12-15-34)27-18-26-28(35-27)25(8-10-32-26)33-23-5-6-24-22(17-23)7-9-31-24/h1-10,17-18,29-31H,11-16,19H2,(H,32,33)
InChIKeyCCUYECGXGAFGTM-UHFFFAOYSA-N
XLogP5.18
TPSA68.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 5329361
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CID 5329363
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CID 5329366
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CID 9884654
CID 9884654
CID 44317138
CID 44317138
CID 45485797
CID 45485797
CID 15951194
CID 15951194
CID 164627693
CID 164627693
CID 9884465
CID 9884465
CID 10342546
CID 10342546
CID 10434122
CID 10434122
CID 10834274
CID 10834274

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-5-yl)-2-[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-amine?
The IUPAC name of N-(1H-indol-5-yl)-2-[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-amine (CID 18382875) is N-(1H-indol-5-yl)-2-[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-amine.
What is the SMILES notation for N-(1H-indol-5-yl)-2-[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-amine?
The canonical SMILES for N-(1H-indol-5-yl)-2-[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-amine is c1cc(Nc2ccc3[nH]ccc3c2)c2sc(-c3ccc(CNCCN4CCNCC4)cc3)cc2n1.
What is the InChIKey of N-(1H-indol-5-yl)-2-[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-amine?
The InChIKey is CCUYECGXGAFGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6S/c1-3-21(4-2-20(1)19-30-13-16-34-14-11-29-12-15-34)27-18-26-28(35-27)25(8-10-32-26)33-23-5-6-24-22(17-23)7-9-31-24/h1-10,17-18,29-31H,11-16,19H2,(H,32,33).
What are the key properties of N-(1H-indol-5-yl)-2-[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-amine?
N-(1H-indol-5-yl)-2-[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-amine has a molecular weight of 482.66 g/mol, XLogP of 5.18, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-5-yl)-2-[4-[(2-piperazin-1-ylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-amine is sourced from PubChem (CID 18382875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).