N-methyl-2-[5-methyl-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide

C23H29N5OS — CID 68855999

IUPACN-methyl-2-[5-methyl-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
SMILESCNC(=O)c1cccc2sc(-c3nc(NCCCC4CCNCC4)ncc3C)cc12
InChIInChI=1S/C23H29N5OS/c1-15-14-27-23(26-10-4-5-16-8-11-25-12-9-16)28-21(15)20-13-18-17(22(29)24-2)6-3-7-19(18)30-20/h3,6-7,13-14,16,25H,4-5,8-12H2,1-2H3,(H,24,29)(H,26,27,28)
InChIKeySNKLKISJVIGMFX-UHFFFAOYSA-N
MW423.59 g/mol
LogP4.22
Rot. Bonds7

About N-methyl-2-[5-methyl-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide

N-methyl-2-[5-methyl-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide (PubChem CID 68855999) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is N-methyl-2-[5-methyl-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound NameN-methyl-2-[5-methyl-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
PubChem CID68855999
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC NameN-methyl-2-[5-methyl-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
SMILESCNC(=O)c1cccc2sc(-c3nc(NCCCC4CCNCC4)ncc3C)cc12
InChIInChI=1S/C23H29N5OS/c1-15-14-27-23(26-10-4-5-16-8-11-25-12-9-16)28-21(15)20-13-18-17(22(29)24-2)6-3-7-19(18)30-20/h3,6-7,13-14,16,25H,4-5,8-12H2,1-2H3,(H,24,29)(H,26,27,28)
InChIKeySNKLKISJVIGMFX-UHFFFAOYSA-N
XLogP4.22
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 54.22
H-Bond Donors ≤ 53
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-methyl-2-[5-methyl-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide?
The IUPAC name of N-methyl-2-[5-methyl-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide (CID 68855999) is N-methyl-2-[5-methyl-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide.
What is the SMILES notation for N-methyl-2-[5-methyl-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide?
The canonical SMILES for N-methyl-2-[5-methyl-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide is CNC(=O)c1cccc2sc(-c3nc(NCCCC4CCNCC4)ncc3C)cc12.
What is the InChIKey of N-methyl-2-[5-methyl-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide?
The InChIKey is SNKLKISJVIGMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c1-15-14-27-23(26-10-4-5-16-8-11-25-12-9-16)28-21(15)20-13-18-17(22(29)24-2)6-3-7-19(18)30-20/h3,6-7,13-14,16,25H,4-5,8-12H2,1-2H3,(H,24,29)(H,26,27,28).
What are the key properties of N-methyl-2-[5-methyl-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide?
N-methyl-2-[5-methyl-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide has a molecular weight of 423.59 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[5-methyl-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 68855999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).