N-[2-[[4-[4-(1H-indol-5-ylamino)thieno[3,2-d]pyrimidin-6-yl]phenyl]methylamino]ethyl]acetamide

C25H24N6OS — CID 18382946

IUPACN-[2-[[4-[4-(1H-indol-5-ylamino)thieno[3,2-d]pyrimidin-6-yl]phenyl]methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1ccc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIInChI=1S/C25H24N6OS/c1-16(32)27-11-10-26-14-17-2-4-18(5-3-17)23-13-22-24(33-23)25(30-15-29-22)31-20-6-7-21-19(12-20)8-9-28-21/h2-9,12-13,15,26,28H,10-11,14H2,1H3,(H,27,32)(H,29,30,31)
InChIKeyPDLBTPKSQYCOOT-UHFFFAOYSA-N
MW456.58 g/mol
LogP4.81
Rot. Bonds8

About N-[2-[[4-[4-(1H-indol-5-ylamino)thieno[3,2-d]pyrimidin-6-yl]phenyl]methylamino]ethyl]acetamide

N-[2-[[4-[4-(1H-indol-5-ylamino)thieno[3,2-d]pyrimidin-6-yl]phenyl]methylamino]ethyl]acetamide (PubChem CID 18382946) has the molecular formula C25H24N6OS and a molecular weight of 456.58 g/mol. Its IUPAC name is N-[2-[[4-[4-(1H-indol-5-ylamino)thieno[3,2-d]pyrimidin-6-yl]phenyl]methylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[4-[4-(1H-indol-5-ylamino)thieno[3,2-d]pyrimidin-6-yl]phenyl]methylamino]ethyl]acetamide
PubChem CID18382946
Molecular FormulaC25H24N6OS
Molecular Weight456.58 g/mol
Exact Mass456.17
IUPAC NameN-[2-[[4-[4-(1H-indol-5-ylamino)thieno[3,2-d]pyrimidin-6-yl]phenyl]methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1ccc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIInChI=1S/C25H24N6OS/c1-16(32)27-11-10-26-14-17-2-4-18(5-3-17)23-13-22-24(33-23)25(30-15-29-22)31-20-6-7-21-19(12-20)8-9-28-21/h2-9,12-13,15,26,28H,10-11,14H2,1H3,(H,27,32)(H,29,30,31)
InChIKeyPDLBTPKSQYCOOT-UHFFFAOYSA-N
XLogP4.81
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.81
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-[2-[[4-[4-(1H-indol-5-ylamino)thieno[3,2-d]pyrimidin-6-yl]phenyl]methylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[4-[4-(1H-indol-5-ylamino)thieno[3,2-d]pyrimidin-6-yl]phenyl]methylamino]ethyl]acetamide (CID 18382946) is N-[2-[[4-[4-(1H-indol-5-ylamino)thieno[3,2-d]pyrimidin-6-yl]phenyl]methylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[4-[4-(1H-indol-5-ylamino)thieno[3,2-d]pyrimidin-6-yl]phenyl]methylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[4-[4-(1H-indol-5-ylamino)thieno[3,2-d]pyrimidin-6-yl]phenyl]methylamino]ethyl]acetamide is CC(=O)NCCNCc1ccc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1.
What is the InChIKey of N-[2-[[4-[4-(1H-indol-5-ylamino)thieno[3,2-d]pyrimidin-6-yl]phenyl]methylamino]ethyl]acetamide?
The InChIKey is PDLBTPKSQYCOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6OS/c1-16(32)27-11-10-26-14-17-2-4-18(5-3-17)23-13-22-24(33-23)25(30-15-29-22)31-20-6-7-21-19(12-20)8-9-28-21/h2-9,12-13,15,26,28H,10-11,14H2,1H3,(H,27,32)(H,29,30,31).
What are the key properties of N-[2-[[4-[4-(1H-indol-5-ylamino)thieno[3,2-d]pyrimidin-6-yl]phenyl]methylamino]ethyl]acetamide?
N-[2-[[4-[4-(1H-indol-5-ylamino)thieno[3,2-d]pyrimidin-6-yl]phenyl]methylamino]ethyl]acetamide has a molecular weight of 456.58 g/mol, XLogP of 4.81, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[4-(1H-indol-5-ylamino)thieno[3,2-d]pyrimidin-6-yl]phenyl]methylamino]ethyl]acetamide is sourced from PubChem (CID 18382946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).