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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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).