2-[5-chloro-2-[3-[(2R)-2-methylpiperazin-1-yl]propylamino]pyrimidin-4-yl]-N-methyl-1-benzothiophene-4-carboxamide

C22H27ClN6OS — CID 68856124

IUPAC2-[5-chloro-2-[3-[(2R)-2-methylpiperazin-1-yl]propylamino]pyrimidin-4-yl]-N-methyl-1-benzothiophene-4-carboxamide
SMILESCNC(=O)c1cccc2sc(-c3nc(NCCCN4CCNC[C@H]4C)ncc3Cl)cc12
InChIInChI=1S/C22H27ClN6OS/c1-14-12-25-8-10-29(14)9-4-7-26-22-27-13-17(23)20(28-22)19-11-16-15(21(30)24-2)5-3-6-18(16)31-19/h3,5-6,11,13-14,25H,4,7-10,12H2,1-2H3,(H,24,30)(H,26,27,28)/t14-/m1/s1
InChIKeyKGUNSXVWZTYNES-CQSZACIVSA-N
MW459.02 g/mol
LogP3.47
Rot. Bonds7

About 2-[5-chloro-2-[3-[(2R)-2-methylpiperazin-1-yl]propylamino]pyrimidin-4-yl]-N-methyl-1-benzothiophene-4-carboxamide

2-[5-chloro-2-[3-[(2R)-2-methylpiperazin-1-yl]propylamino]pyrimidin-4-yl]-N-methyl-1-benzothiophene-4-carboxamide (PubChem CID 68856124) has the molecular formula C22H27ClN6OS and a molecular weight of 459.02 g/mol. Its IUPAC name is 2-[5-chloro-2-[3-[(2R)-2-methylpiperazin-1-yl]propylamino]pyrimidin-4-yl]-N-methyl-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound Name2-[5-chloro-2-[3-[(2R)-2-methylpiperazin-1-yl]propylamino]pyrimidin-4-yl]-N-methyl-1-benzothiophene-4-carboxamide
PubChem CID68856124
Molecular FormulaC22H27ClN6OS
Molecular Weight459.02 g/mol
Exact Mass458.17
IUPAC Name2-[5-chloro-2-[3-[(2R)-2-methylpiperazin-1-yl]propylamino]pyrimidin-4-yl]-N-methyl-1-benzothiophene-4-carboxamide
SMILESCNC(=O)c1cccc2sc(-c3nc(NCCCN4CCNC[C@H]4C)ncc3Cl)cc12
InChIInChI=1S/C22H27ClN6OS/c1-14-12-25-8-10-29(14)9-4-7-26-22-27-13-17(23)20(28-22)19-11-16-15(21(30)24-2)5-3-6-18(16)31-19/h3,5-6,11,13-14,25H,4,7-10,12H2,1-2H3,(H,24,30)(H,26,27,28)/t14-/m1/s1
InChIKeyKGUNSXVWZTYNES-CQSZACIVSA-N
XLogP3.47
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.02
LogP ≤ 53.47
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-[(2R)-2-methylpiperazin-1-yl]propylamino]pyrimidin-4-yl]-N-methyl-1-benzothiophene-4-carboxamide?
The IUPAC name of 2-[5-chloro-2-[3-[(2R)-2-methylpiperazin-1-yl]propylamino]pyrimidin-4-yl]-N-methyl-1-benzothiophene-4-carboxamide (CID 68856124) is 2-[5-chloro-2-[3-[(2R)-2-methylpiperazin-1-yl]propylamino]pyrimidin-4-yl]-N-methyl-1-benzothiophene-4-carboxamide.
What is the SMILES notation for 2-[5-chloro-2-[3-[(2R)-2-methylpiperazin-1-yl]propylamino]pyrimidin-4-yl]-N-methyl-1-benzothiophene-4-carboxamide?
The canonical SMILES for 2-[5-chloro-2-[3-[(2R)-2-methylpiperazin-1-yl]propylamino]pyrimidin-4-yl]-N-methyl-1-benzothiophene-4-carboxamide is CNC(=O)c1cccc2sc(-c3nc(NCCCN4CCNC[C@H]4C)ncc3Cl)cc12.
What is the InChIKey of 2-[5-chloro-2-[3-[(2R)-2-methylpiperazin-1-yl]propylamino]pyrimidin-4-yl]-N-methyl-1-benzothiophene-4-carboxamide?
The InChIKey is KGUNSXVWZTYNES-CQSZACIVSA-N. The full InChI is InChI=1S/C22H27ClN6OS/c1-14-12-25-8-10-29(14)9-4-7-26-22-27-13-17(23)20(28-22)19-11-16-15(21(30)24-2)5-3-6-18(16)31-19/h3,5-6,11,13-14,25H,4,7-10,12H2,1-2H3,(H,24,30)(H,26,27,28)/t14-/m1/s1.
What are the key properties of 2-[5-chloro-2-[3-[(2R)-2-methylpiperazin-1-yl]propylamino]pyrimidin-4-yl]-N-methyl-1-benzothiophene-4-carboxamide?
2-[5-chloro-2-[3-[(2R)-2-methylpiperazin-1-yl]propylamino]pyrimidin-4-yl]-N-methyl-1-benzothiophene-4-carboxamide has a molecular weight of 459.02 g/mol, XLogP of 3.47, 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-[(2R)-2-methylpiperazin-1-yl]propylamino]pyrimidin-4-yl]-N-methyl-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 68856124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).