2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide

C20H23ClN6OS — CID 68854644

IUPAC2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
SMILESNC(=O)c1cccc2sc(-c3nc(NCCCN4CCNCC4)ncc3Cl)cc12
InChIInChI=1S/C20H23ClN6OS/c21-15-12-25-20(24-5-2-8-27-9-6-23-7-10-27)26-18(15)17-11-14-13(19(22)28)3-1-4-16(14)29-17/h1,3-4,11-12,23H,2,5-10H2,(H2,22,28)(H,24,25,26)
InChIKeyGCXNFUXPIOVYLH-UHFFFAOYSA-N
MW430.97 g/mol
LogP2.82
Rot. Bonds7

About 2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide

2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide (PubChem CID 68854644) has the molecular formula C20H23ClN6OS and a molecular weight of 430.97 g/mol. Its IUPAC name is 2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound Name2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
PubChem CID68854644
Molecular FormulaC20H23ClN6OS
Molecular Weight430.97 g/mol
Exact Mass430.13
IUPAC Name2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
SMILESNC(=O)c1cccc2sc(-c3nc(NCCCN4CCNCC4)ncc3Cl)cc12
InChIInChI=1S/C20H23ClN6OS/c21-15-12-25-20(24-5-2-8-27-9-6-23-7-10-27)26-18(15)17-11-14-13(19(22)28)3-1-4-16(14)29-17/h1,3-4,11-12,23H,2,5-10H2,(H2,22,28)(H,24,25,26)
InChIKeyGCXNFUXPIOVYLH-UHFFFAOYSA-N
XLogP2.82
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.97
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide?
The IUPAC name of 2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide (CID 68854644) is 2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide.
What is the SMILES notation for 2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide?
The canonical SMILES for 2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide is NC(=O)c1cccc2sc(-c3nc(NCCCN4CCNCC4)ncc3Cl)cc12.
What is the InChIKey of 2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide?
The InChIKey is GCXNFUXPIOVYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6OS/c21-15-12-25-20(24-5-2-8-27-9-6-23-7-10-27)26-18(15)17-11-14-13(19(22)28)3-1-4-16(14)29-17/h1,3-4,11-12,23H,2,5-10H2,(H2,22,28)(H,24,25,26).
What are the key properties of 2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide?
2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide has a molecular weight of 430.97 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 68854644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).