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

C23H27FN6OS — CID 68904076

IUPACN-cyclopropyl-2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
SMILESO=C(NC1CC1)c1cccc2sc(-c3nc(NCCCN4CCNCC4)ncc3F)cc12
InChIInChI=1S/C23H27FN6OS/c24-18-14-27-23(26-7-2-10-30-11-8-25-9-12-30)29-21(18)20-13-17-16(3-1-4-19(17)32-20)22(31)28-15-5-6-15/h1,3-4,13-15,25H,2,5-12H2,(H,28,31)(H,26,27,29)
InChIKeyPJPXRKOYCZBPQQ-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.10
Rot. Bonds8

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

N-cyclopropyl-2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide (PubChem CID 68904076) has the molecular formula C23H27FN6OS and a molecular weight of 454.58 g/mol. Its IUPAC name is N-cyclopropyl-2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
PubChem CID68904076
Molecular FormulaC23H27FN6OS
Molecular Weight454.58 g/mol
Exact Mass454.20
IUPAC NameN-cyclopropyl-2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
SMILESO=C(NC1CC1)c1cccc2sc(-c3nc(NCCCN4CCNCC4)ncc3F)cc12
InChIInChI=1S/C23H27FN6OS/c24-18-14-27-23(26-7-2-10-30-11-8-25-9-12-30)29-21(18)20-13-17-16(3-1-4-19(17)32-20)22(31)28-15-5-6-15/h1,3-4,13-15,25H,2,5-12H2,(H,28,31)(H,26,27,29)
InChIKeyPJPXRKOYCZBPQQ-UHFFFAOYSA-N
XLogP3.10
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.10
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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Related Compounds

2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
CID 68854644
2-[5-chloro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride
CID 68854643
2-[5-chloro-2-[3-(3,5-dimethylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride
CID 68857556
2-[5-bromo-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide
CID 68857713
N-cyclopropyl-2-[5-methyl-2-[3-(3-propan-2-ylpyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide;trihydrochloride
CID 68858802
N-cyclopropyl-2-[5-methyl-2-[2-[(2R)-2-methylpiperazin-1-yl]ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
CID 68857496
2-[5-chloro-2-(3-piperidin-3-ylpropylamino)pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride
CID 68908024
2-[5-chloro-2-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;trihydrochloride
CID 68857823
2-[5-chloro-2-[2-(1-ethylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-N-cyclopropyl-1-benzothiophene-4-carboxamide;dihydrochloride
CID 68857364
2-[5-chloro-2-[3-[(2R)-2-methylpiperazin-1-yl]propylamino]pyrimidin-4-yl]-N-methyl-1-benzothiophene-4-carboxamide
CID 68856124
N-methyl-2-[5-methyl-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
CID 68855999
4-(1-benzothiophen-2-yl)-5-chloro-N-(3-piperazin-1-ylpropyl)pyrimidin-2-amine
CID 68856323

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide?
The IUPAC name of N-cyclopropyl-2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide (CID 68904076) is N-cyclopropyl-2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide.
What is the SMILES notation for N-cyclopropyl-2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide?
The canonical SMILES for N-cyclopropyl-2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide is O=C(NC1CC1)c1cccc2sc(-c3nc(NCCCN4CCNCC4)ncc3F)cc12.
What is the InChIKey of N-cyclopropyl-2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide?
The InChIKey is PJPXRKOYCZBPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6OS/c24-18-14-27-23(26-7-2-10-30-11-8-25-9-12-30)29-21(18)20-13-17-16(3-1-4-19(17)32-20)22(31)28-15-5-6-15/h1,3-4,13-15,25H,2,5-12H2,(H,28,31)(H,26,27,29).
What are the key properties of N-cyclopropyl-2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide?
N-cyclopropyl-2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide has a molecular weight of 454.58 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 68904076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).